5-butyl-2H-triazole-4-carbonitrile

C7H10N4 — CID 69384734

IUPAC5-butyl-2H-triazole-4-carbonitrile
SMILESCCCCc1n[nH]nc1C#N
InChIInChI=1S/C7H10N4/c1-2-3-4-6-7(5-8)10-11-9-6/h2-4H2,1H3,(H,9,10,11)
InChIKeyNQRBWWXHJHHBKZ-UHFFFAOYSA-N
MW150.19 g/mol
LogP1.02
Rot. Bonds3

About 5-butyl-2H-triazole-4-carbonitrile

5-butyl-2H-triazole-4-carbonitrile (PubChem CID 69384734) has the molecular formula C7H10N4 and a molecular weight of 150.19 g/mol. Its IUPAC name is 5-butyl-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-2H-triazole-4-carbonitrile
PubChem CID69384734
Molecular FormulaC7H10N4
Molecular Weight150.19 g/mol
Exact Mass150.09
IUPAC Name5-butyl-2H-triazole-4-carbonitrile
SMILESCCCCc1n[nH]nc1C#N
InChIInChI=1S/C7H10N4/c1-2-3-4-6-7(5-8)10-11-9-6/h2-4H2,1H3,(H,9,10,11)
InChIKeyNQRBWWXHJHHBKZ-UHFFFAOYSA-N
XLogP1.02
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-butyl-2H-triazole-4-carbonitrile 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 5-butyl-2H-triazole-4-carbonitrile?
The IUPAC name of 5-butyl-2H-triazole-4-carbonitrile (CID 69384734) is 5-butyl-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-2H-triazole-4-carbonitrile is CCCCc1n[nH]nc1C#N.
What is the InChIKey of 5-butyl-2H-triazole-4-carbonitrile?
The InChIKey is NQRBWWXHJHHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4/c1-2-3-4-6-7(5-8)10-11-9-6/h2-4H2,1H3,(H,9,10,11).
What are the key properties of 5-butyl-2H-triazole-4-carbonitrile?
5-butyl-2H-triazole-4-carbonitrile has a molecular weight of 150.19 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2H-triazole-4-carbonitrile is sourced from PubChem (CID 69384734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).