2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C21H21ClN4O2S — CID 41112242

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C21H21ClN4O2S/c1-14(27)18(12-15-6-4-3-5-7-15)23-19(28)13-29-21-25-24-20(26(21)2)16-8-10-17(22)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1
InChIKeyGGGALKDILAFVDL-GOSISDBHSA-N
MW428.95 g/mol
LogP3.54
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 41112242) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID41112242
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C21H21ClN4O2S/c1-14(27)18(12-15-6-4-3-5-7-15)23-19(28)13-29-21-25-24-20(26(21)2)16-8-10-17(22)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1
InChIKeyGGGALKDILAFVDL-GOSISDBHSA-N
XLogP3.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide 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

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7895294
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9408369
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306507
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41320122
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681919
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 7169591
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40586087
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46618872
1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
CID 2813702
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 41112242) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is GGGALKDILAFVDL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14(27)18(12-15-6-4-3-5-7-15)23-19(28)13-29-21-25-24-20(26(21)2)16-8-10-17(22)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 428.95 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 41112242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).