4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile

C14H9ClN4O — CID 7686868

IUPAC4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COn2nnc3ccc(Cl)cc32)cc1
InChIInChI=1S/C14H9ClN4O/c15-12-5-6-13-14(7-12)19(18-17-13)20-9-11-3-1-10(8-16)2-4-11/h1-7H,9H2
InChIKeyJVJIGZRKGRUIEQ-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.59
Rot. Bonds3

About 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile

4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile (PubChem CID 7686868) has the molecular formula C14H9ClN4O and a molecular weight of 284.71 g/mol. Its IUPAC name is 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile
PubChem CID7686868
Molecular FormulaC14H9ClN4O
Molecular Weight284.71 g/mol
Exact Mass284.05
IUPAC Name4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COn2nnc3ccc(Cl)cc32)cc1
InChIInChI=1S/C14H9ClN4O/c15-12-5-6-13-14(7-12)19(18-17-13)20-9-11-3-1-10(8-16)2-4-11/h1-7H,9H2
InChIKeyJVJIGZRKGRUIEQ-UHFFFAOYSA-N
XLogP2.59
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]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 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile (CID 7686868) is 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile is N#Cc1ccc(COn2nnc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile?
The InChIKey is JVJIGZRKGRUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O/c15-12-5-6-13-14(7-12)19(18-17-13)20-9-11-3-1-10(8-16)2-4-11/h1-7H,9H2.
What are the key properties of 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile?
4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile has a molecular weight of 284.71 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 7686868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).