2H-triazole-4-carbonitrile

C3H2N4 — CID 5245766

IUPAC2H-triazole-4-carbonitrile
SMILESN#Cc1cn[nH]n1
InChIInChI=1S/C3H2N4/c4-1-3-2-5-7-6-3/h2H,(H,5,6,7)
InChIKeyUVQSQWZYJWNHSU-UHFFFAOYSA-N
MW94.08 g/mol
LogP-0.32
Rot. Bonds

About 2H-triazole-4-carbonitrile

2H-triazole-4-carbonitrile (PubChem CID 5245766) has the molecular formula C3H2N4 and a molecular weight of 94.08 g/mol. Its IUPAC name is 2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name2H-triazole-4-carbonitrile
PubChem CID5245766
Molecular FormulaC3H2N4
Molecular Weight94.08 g/mol
Exact Mass94.03
IUPAC Name2H-triazole-4-carbonitrile
SMILESN#Cc1cn[nH]n1
InChIInChI=1S/C3H2N4/c4-1-3-2-5-7-6-3/h2H,(H,5,6,7)
InChIKeyUVQSQWZYJWNHSU-UHFFFAOYSA-N
XLogP-0.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.08
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-triazole-4-carbonitrile?
The IUPAC name of 2H-triazole-4-carbonitrile (CID 5245766) is 2H-triazole-4-carbonitrile.
What is the SMILES notation for 2H-triazole-4-carbonitrile?
The canonical SMILES for 2H-triazole-4-carbonitrile is N#Cc1cn[nH]n1.
What is the InChIKey of 2H-triazole-4-carbonitrile?
The InChIKey is UVQSQWZYJWNHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4/c4-1-3-2-5-7-6-3/h2H,(H,5,6,7).
What are the key properties of 2H-triazole-4-carbonitrile?
2H-triazole-4-carbonitrile has a molecular weight of 94.08 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazole-4-carbonitrile is sourced from PubChem (CID 5245766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).