5-chloro-1-methyltriazole-4-carbonitrile

C4H3ClN4 — CID 14089982

IUPAC5-chloro-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1Cl
InChIInChI=1S/C4H3ClN4/c1-9-4(5)3(2-6)7-8-9/h1H3
InChIKeyYOESXZMODYPQGZ-UHFFFAOYSA-N
MW142.55 g/mol
LogP0.34
Rot. Bonds

About 5-chloro-1-methyltriazole-4-carbonitrile

5-chloro-1-methyltriazole-4-carbonitrile (PubChem CID 14089982) has the molecular formula C4H3ClN4 and a molecular weight of 142.55 g/mol. Its IUPAC name is 5-chloro-1-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-methyltriazole-4-carbonitrile
PubChem CID14089982
Molecular FormulaC4H3ClN4
Molecular Weight142.55 g/mol
Exact Mass142.00
IUPAC Name5-chloro-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1Cl
InChIInChI=1S/C4H3ClN4/c1-9-4(5)3(2-6)7-8-9/h1H3
InChIKeyYOESXZMODYPQGZ-UHFFFAOYSA-N
XLogP0.34
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.55
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-1-methyltriazole-4-carbonitrile 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 5-chloro-1-methyltriazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-methyltriazole-4-carbonitrile (CID 14089982) is 5-chloro-1-methyltriazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-methyltriazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-methyltriazole-4-carbonitrile is Cn1nnc(C#N)c1Cl.
What is the InChIKey of 5-chloro-1-methyltriazole-4-carbonitrile?
The InChIKey is YOESXZMODYPQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN4/c1-9-4(5)3(2-6)7-8-9/h1H3.
What are the key properties of 5-chloro-1-methyltriazole-4-carbonitrile?
5-chloro-1-methyltriazole-4-carbonitrile has a molecular weight of 142.55 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyltriazole-4-carbonitrile is sourced from PubChem (CID 14089982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).