3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide

C12H14N4OS — CID 738845

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESCn1cnnc1SCCC(=O)Nc1ccccc1
InChIInChI=1S/C12H14N4OS/c1-16-9-13-15-12(16)18-8-7-11(17)14-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,17)
InChIKeyLMIBYCRWLPEXMW-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.94
Rot. Bonds5

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 738845) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
PubChem CID738845
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESCn1cnnc1SCCC(=O)Nc1ccccc1
InChIInChI=1S/C12H14N4OS/c1-16-9-13-15-12(16)18-8-7-11(17)14-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,17)
InChIKeyLMIBYCRWLPEXMW-UHFFFAOYSA-N
XLogP1.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide 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 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (CID 738845) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is Cn1cnnc1SCCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is LMIBYCRWLPEXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-16-9-13-15-12(16)18-8-7-11(17)14-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,17).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 262.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 738845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).