N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21N5O2S — CID 51236143

IUPACN-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1cnnc1SC(C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-6-7-11-17(14)25-13-22-24-20(25)28-15(2)18(26)23-19(27)21-12-16-9-4-3-5-10-16/h3-11,13,15H,12H2,1-2H3,(H2,21,23,26,27)
InChIKeyIIGADDSVSPSJEC-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.08
Rot. Bonds6

About N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51236143) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51236143
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1cnnc1SC(C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-6-7-11-17(14)25-13-22-24-20(25)28-15(2)18(26)23-19(27)21-12-16-9-4-3-5-10-16/h3-11,13,15H,12H2,1-2H3,(H2,21,23,26,27)
InChIKeyIIGADDSVSPSJEC-UHFFFAOYSA-N
XLogP3.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957979
(2R)-N-benzyl-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7262992
(2R)-N-(cyclohexylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257725
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
N-(2,6-difluorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236132
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
(2R)-N-(benzylcarbamoyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 40804725
N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46666590
(2R)-N-(benzylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665651
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51236143) is N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1-n1cnnc1SC(C)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IIGADDSVSPSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-8-6-7-11-17(14)25-13-22-24-20(25)28-15(2)18(26)23-19(27)21-12-16-9-4-3-5-10-16/h3-11,13,15H,12H2,1-2H3,(H2,21,23,26,27).
What are the key properties of N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 395.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51236143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).