1-methyl-1,2,4-triazole-3-carbonitrile

C4H4N4 — CID 60710317

IUPAC1-methyl-1,2,4-triazole-3-carbonitrile
SMILESCn1cnc(C#N)n1
InChIInChI=1S/C4H4N4/c1-8-3-6-4(2-5)7-8/h3H,1H3
InChIKeyFLGDSZZTEJTGJH-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.31
Rot. Bonds

About 1-methyl-1,2,4-triazole-3-carbonitrile

1-methyl-1,2,4-triazole-3-carbonitrile (PubChem CID 60710317) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 1-methyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-1,2,4-triazole-3-carbonitrile
PubChem CID60710317
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name1-methyl-1,2,4-triazole-3-carbonitrile
SMILESCn1cnc(C#N)n1
InChIInChI=1S/C4H4N4/c1-8-3-6-4(2-5)7-8/h3H,1H3
InChIKeyFLGDSZZTEJTGJH-UHFFFAOYSA-N
XLogP-0.31
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 ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-methyl-1,2,4-triazole-3-carbonitrile (CID 60710317) is 1-methyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-methyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-methyl-1,2,4-triazole-3-carbonitrile is Cn1cnc(C#N)n1.
What is the InChIKey of 1-methyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is FLGDSZZTEJTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4/c1-8-3-6-4(2-5)7-8/h3H,1H3.
What are the key properties of 1-methyl-1,2,4-triazole-3-carbonitrile?
1-methyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 108.10 g/mol, XLogP of -0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60710317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).