2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile

C13H23N5OS — CID 62882037

IUPAC2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C13H23N5OS/c1-4-7-15-13(3,10-14)6-9-20-12-17-16-11(19)18(12)8-5-2/h15H,4-9H2,1-3H3,(H,16,19)
InChIKeyKGFJGWDKKQYPDS-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.75
Rot. Bonds9

About 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile

2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile (PubChem CID 62882037) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
PubChem CID62882037
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C13H23N5OS/c1-4-7-15-13(3,10-14)6-9-20-12-17-16-11(19)18(12)8-5-2/h15H,4-9H2,1-3H3,(H,16,19)
InChIKeyKGFJGWDKKQYPDS-UHFFFAOYSA-N
XLogP1.75
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile 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-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
The IUPAC name of 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile (CID 62882037) is 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
The InChIKey is KGFJGWDKKQYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-4-7-15-13(3,10-14)6-9-20-12-17-16-11(19)18(12)8-5-2/h15H,4-9H2,1-3H3,(H,16,19).
What are the key properties of 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile has a molecular weight of 297.43 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile is sourced from PubChem (CID 62882037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).