2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile

C5H6N4 — CID 59872479

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCn1cnc(CC#N)n1
InChIInChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3
InChIKeyFYSZHICVIHIJDF-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.12
Rot. Bonds1

About 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile

2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 59872479) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID59872479
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCn1cnc(CC#N)n1
InChIInChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3
InChIKeyFYSZHICVIHIJDF-UHFFFAOYSA-N
XLogP-0.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile (CID 59872479) is 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile is Cn1cnc(CC#N)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is FYSZHICVIHIJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 122.13 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 59872479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).