5-methyltriazole-1-carbonitrile

C4H4N4 — CID 86174303

IUPAC5-methyltriazole-1-carbonitrile
SMILESCc1cnnn1C#N
InChIInChI=1S/C4H4N4/c1-4-2-6-7-8(4)3-5/h2H,1H3
InChIKeyKRGGPEIFPMJDIB-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.08
Rot. Bonds

About 5-methyltriazole-1-carbonitrile

5-methyltriazole-1-carbonitrile (PubChem CID 86174303) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 5-methyltriazole-1-carbonitrile.

Molecular Properties

Compound Name5-methyltriazole-1-carbonitrile
PubChem CID86174303
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name5-methyltriazole-1-carbonitrile
SMILESCc1cnnn1C#N
InChIInChI=1S/C4H4N4/c1-4-2-6-7-8(4)3-5/h2H,1H3
InChIKeyKRGGPEIFPMJDIB-UHFFFAOYSA-N
XLogP-0.08
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyltriazole-1-carbonitrile?
The IUPAC name of 5-methyltriazole-1-carbonitrile (CID 86174303) is 5-methyltriazole-1-carbonitrile.
What is the SMILES notation for 5-methyltriazole-1-carbonitrile?
The canonical SMILES for 5-methyltriazole-1-carbonitrile is Cc1cnnn1C#N.
What is the InChIKey of 5-methyltriazole-1-carbonitrile?
The InChIKey is KRGGPEIFPMJDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4/c1-4-2-6-7-8(4)3-5/h2H,1H3.
What are the key properties of 5-methyltriazole-1-carbonitrile?
5-methyltriazole-1-carbonitrile has a molecular weight of 108.10 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyltriazole-1-carbonitrile is sourced from PubChem (CID 86174303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).