[2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate

C18H16BrN5O3S — CID 122192361

IUPAC[2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate
SMILESN#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIInChI=1S/C18H16BrN5O3S/c19-16-9-13(4-8-18(16)27-28(21,25)26)3-7-17(24-12-22-11-23-24)15-5-1-14(10-20)2-6-15/h1-2,4-6,8-9,11-12,17H,3,7H2,(H2,21,25,26)
InChIKeyGDAWUPWOQBSMNN-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.72
Rot. Bonds7

About [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate

[2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate (PubChem CID 122192361) has the molecular formula C18H16BrN5O3S and a molecular weight of 462.33 g/mol. Its IUPAC name is [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate
PubChem CID122192361
Molecular FormulaC18H16BrN5O3S
Molecular Weight462.33 g/mol
Exact Mass461.02
IUPAC Name[2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate
SMILESN#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIInChI=1S/C18H16BrN5O3S/c19-16-9-13(4-8-18(16)27-28(21,25)26)3-7-17(24-12-22-11-23-24)15-5-1-14(10-20)2-6-15/h1-2,4-6,8-9,11-12,17H,3,7H2,(H2,21,25,26)
InChIKeyGDAWUPWOQBSMNN-UHFFFAOYSA-N
XLogP2.72
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(R)-(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 24901655
(2-bromo-4-{[3-bromo-4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 21976856
1-[Bis-(3-bromo-4-hydroxyphenyl)methyl]-1H-[1,2,4]triazole
CID 21976892
5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobiphenyl-4-yl dimethylsulfamate
CID 45140954
{4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901645
Sulfamic acid, 2-bromo-4-[(4-cyanophenyl)-1H-1,2,4-triazol-1-ylmethyl]phenyl ester
CID 24901647
{2-bromo-4-[(R)-(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901648
{2-bromo-4-[(S)-(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901649
4-[(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 24901654
4-[(S)-(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 24901656
[2-Bromo-4-[2-(4-cyanophenyl)-2-(1,2,4-triazol-1-yl)ethyl]phenyl] sulfamate
CID 76186646
3''-((1H-1,2,4-triazol-1-yl)methyl)-4''-cyanobiphenyl-4-yl sulfamate
CID 11581191

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate?
The IUPAC name of [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate (CID 122192361) is [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate.
What is the SMILES notation for [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate?
The canonical SMILES for [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate is N#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1.
What is the InChIKey of [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate?
The InChIKey is GDAWUPWOQBSMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3S/c19-16-9-13(4-8-18(16)27-28(21,25)26)3-7-17(24-12-22-11-23-24)15-5-1-14(10-20)2-6-15/h1-2,4-6,8-9,11-12,17H,3,7H2,(H2,21,25,26).
What are the key properties of [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate?
[2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate has a molecular weight of 462.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate is sourced from PubChem (CID 122192361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).