3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile

C14H8BrN5 — CID 166328987

IUPAC3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3ccc(Br)cn3)nn2)c1
InChIInChI=1S/C14H8BrN5/c15-11-4-5-13(17-8-11)14-9-20(19-18-14)12-3-1-2-10(6-12)7-16/h1-6,8-9H
InChIKeyLTLDTWVCZOKDEZ-UHFFFAOYSA-N
MW326.16 g/mol
LogP2.96
Rot. Bonds2

About 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile

3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile (PubChem CID 166328987) has the molecular formula C14H8BrN5 and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile
PubChem CID166328987
Molecular FormulaC14H8BrN5
Molecular Weight326.16 g/mol
Exact Mass325.00
IUPAC Name3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3ccc(Br)cn3)nn2)c1
InChIInChI=1S/C14H8BrN5/c15-11-4-5-13(17-8-11)14-9-20(19-18-14)12-3-1-2-10(6-12)7-16/h1-6,8-9H
InChIKeyLTLDTWVCZOKDEZ-UHFFFAOYSA-N
XLogP2.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile (CID 166328987) is 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile is N#Cc1cccc(-n2cc(-c3ccc(Br)cn3)nn2)c1.
What is the InChIKey of 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile?
The InChIKey is LTLDTWVCZOKDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN5/c15-11-4-5-13(17-8-11)14-9-20(19-18-14)12-3-1-2-10(6-12)7-16/h1-6,8-9H.
What are the key properties of 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile?
3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile has a molecular weight of 326.16 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-pyridinyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 166328987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).