4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C16H12BrN5 — CID 10689441

IUPAC4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2cccc(Br)c2)n2cnnc2)cc1
InChIInChI=1S/C16H12BrN5/c17-15-3-1-2-14(8-15)10-22(21-11-19-20-12-21)16-6-4-13(9-18)5-7-16/h1-8,11-12H,10H2
InChIKeyYCEWXWFQQPYQSE-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.38
Rot. Bonds4

About 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 10689441) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID10689441
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2cccc(Br)c2)n2cnnc2)cc1
InChIInChI=1S/C16H12BrN5/c17-15-3-1-2-14(8-15)10-22(21-11-19-20-12-21)16-6-4-13(9-18)5-7-16/h1-8,11-12H,10H2
InChIKeyYCEWXWFQQPYQSE-UHFFFAOYSA-N
XLogP3.38
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
CID 16749021
4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 16749443
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 67504312
methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
CID 167439585
3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392813
[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate
CID 16749441
4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 25117506
4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile
CID 69440315
1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole
CID 152532670
4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 21044475
4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile
CID 87835680
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 10689441) is 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is N#Cc1ccc(N(Cc2cccc(Br)c2)n2cnnc2)cc1.
What is the InChIKey of 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is YCEWXWFQQPYQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c17-15-3-1-2-14(8-15)10-22(21-11-19-20-12-21)16-6-4-13(9-18)5-7-16/h1-8,11-12H,10H2.
What are the key properties of 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 354.21 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 10689441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).