2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide

C16H20N4OS — CID 18141096

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)Sc2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C16H20N4OS/c1-10-3-5-12(6-4-10)9-17-15(21)11(2)22-16-18-14(19-20-16)13-7-8-13/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyMTPIIUWGXZBYSA-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.79
Rot. Bonds6

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 18141096) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID18141096
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)Sc2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C16H20N4OS/c1-10-3-5-12(6-4-10)9-17-15(21)11(2)22-16-18-14(19-20-16)13-7-8-13/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyMTPIIUWGXZBYSA-UHFFFAOYSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide 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-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide (CID 18141096) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)C(C)Sc2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is MTPIIUWGXZBYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-3-5-12(6-4-10)9-17-15(21)11(2)22-16-18-14(19-20-16)13-7-8-13/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 316.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 18141096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).