What is the molecular formula of 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione?

5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione has a molecular formula of C15H11BrN4S

What is the InChI Key of 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione molecule?

The InChI Key of 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione is: MVGRBYQNZAIAFS-UHFFFAOYSA-N.

5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione?

The molecule 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione presents a molecular formula of C15H11BrN4S and its IUPAC name is 5-[(4-bromophenyl)amino]-6-phenyl-2H-1,2,4-triazine-3-thione.

3D structure

Cartesian coordinates

Geometry of 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione MVGRBYQNZAIAFS-UHFFFAOYSA-N chemical compound 2D structure molecule svg — 5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione

Molecule descriptors

IUPAC name	5-(4-bromoanilino)-6-phenyl-2H-1,2,4-triazine-3-thione
InChI code	InChI=1S/C15H11BrN4S/c16-11-6-8-12(9-7-11)17-14-13(19-20-15(21)18-14)10-4-2-1-3-5-10/h1-9H,(H2,17,18,20,21)
InChI Key	MVGRBYQNZAIAFS-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C2=NNC(=S)N=C2NC3=CC=C(C=C3)Br

Physico-Chemical properties

IUPAC name	5-[(4-bromophenyl)amino]-6-phenyl-2H-1,2,4-triazine-3-thione
Molecular formula	C15H11BrN4S
Molecular weight	359.2
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	3.7
Topological polar surface area	80.9

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.