3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

C10H7BrN4 — CID 45140952

IUPAC3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Br)cc(Cn2cncn2)c1
InChIInChI=1S/C10H7BrN4/c11-10-2-8(4-12)1-9(3-10)5-15-7-13-6-14-15/h1-3,6-7H,5H2
InChIKeyXNALMNWLZTYDJJ-UHFFFAOYSA-N
MW263.10 g/mol
LogP1.96
Rot. Bonds2

About 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45140952) has the molecular formula C10H7BrN4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45140952
Molecular FormulaC10H7BrN4
Molecular Weight263.10 g/mol
Exact Mass261.99
IUPAC Name3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Br)cc(Cn2cncn2)c1
InChIInChI=1S/C10H7BrN4/c11-10-2-8(4-12)1-9(3-10)5-15-7-13-6-14-15/h1-3,6-7H,5H2
InChIKeyXNALMNWLZTYDJJ-UHFFFAOYSA-N
XLogP1.96
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile 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

3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45141157
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 19349416
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile
CID 23628996
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
CID 95609800
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 39535735

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45140952) is 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1cc(Br)cc(Cn2cncn2)c1.
What is the InChIKey of 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is XNALMNWLZTYDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4/c11-10-2-8(4-12)1-9(3-10)5-15-7-13-6-14-15/h1-3,6-7H,5H2.
What are the key properties of 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 263.10 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45140952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).