1H-1,2,4-triazole-5-carbonitrile

C3H2N4 — CID 7023411

IUPAC1H-1,2,4-triazole-5-carbonitrile
SMILESN#Cc1ncn[nH]1
InChIInChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
InChIKeyGUQHFZFTGHNVDG-UHFFFAOYSA-N
MW94.08 g/mol
LogP-0.32
Rot. Bonds

About 1H-1,2,4-triazole-5-carbonitrile

1H-1,2,4-triazole-5-carbonitrile (PubChem CID 7023411) has the molecular formula C3H2N4 and a molecular weight of 94.08 g/mol. Its IUPAC name is 1H-1,2,4-triazole-5-carbonitrile.

Molecular Properties

Compound Name1H-1,2,4-triazole-5-carbonitrile
PubChem CID7023411
Molecular FormulaC3H2N4
Molecular Weight94.08 g/mol
Exact Mass94.03
IUPAC Name1H-1,2,4-triazole-5-carbonitrile
SMILESN#Cc1ncn[nH]1
InChIInChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
InChIKeyGUQHFZFTGHNVDG-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 1H-1,2,4-triazole-5-carbonitrile?
The IUPAC name of 1H-1,2,4-triazole-5-carbonitrile (CID 7023411) is 1H-1,2,4-triazole-5-carbonitrile.
What is the SMILES notation for 1H-1,2,4-triazole-5-carbonitrile?
The canonical SMILES for 1H-1,2,4-triazole-5-carbonitrile is N#Cc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazole-5-carbonitrile?
The InChIKey is GUQHFZFTGHNVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7).
What are the key properties of 1H-1,2,4-triazole-5-carbonitrile?
1H-1,2,4-triazole-5-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 1H-1,2,4-triazole-5-carbonitrile is sourced from PubChem (CID 7023411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).