5-chloro-3-methyltriazole-4-carbonitrile

C4H3ClN4 — CID 14089981

IUPAC5-chloro-3-methyltriazole-4-carbonitrile
SMILESCn1nnc(Cl)c1C#N
InChIInChI=1S/C4H3ClN4/c1-9-3(2-6)4(5)7-8-9/h1H3
InChIKeyZTWBAQIHCLJSCO-UHFFFAOYSA-N
MW142.55 g/mol
LogP0.34
Rot. Bonds

About 5-chloro-3-methyltriazole-4-carbonitrile

5-chloro-3-methyltriazole-4-carbonitrile (PubChem CID 14089981) has the molecular formula C4H3ClN4 and a molecular weight of 142.55 g/mol. Its IUPAC name is 5-chloro-3-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-methyltriazole-4-carbonitrile
PubChem CID14089981
Molecular FormulaC4H3ClN4
Molecular Weight142.55 g/mol
Exact Mass142.00
IUPAC Name5-chloro-3-methyltriazole-4-carbonitrile
SMILESCn1nnc(Cl)c1C#N
InChIInChI=1S/C4H3ClN4/c1-9-3(2-6)4(5)7-8-9/h1H3
InChIKeyZTWBAQIHCLJSCO-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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyltriazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-methyltriazole-4-carbonitrile (CID 14089981) is 5-chloro-3-methyltriazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-methyltriazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-methyltriazole-4-carbonitrile is Cn1nnc(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-methyltriazole-4-carbonitrile?
The InChIKey is ZTWBAQIHCLJSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN4/c1-9-3(2-6)4(5)7-8-9/h1H3.
What are the key properties of 5-chloro-3-methyltriazole-4-carbonitrile?
5-chloro-3-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-3-methyltriazole-4-carbonitrile is sourced from PubChem (CID 14089981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).