2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C19H17ClN4O2S — CID 71006617

IUPAC2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(=O)n1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O2S/c1-12(18(26)21-16-9-4-3-5-10-16)27-19-23-22-17(24(19)13(2)25)14-7-6-8-15(20)11-14/h3-12H,1-2H3,(H,21,26)
InChIKeyALWQYYHSBQZYLJ-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.38
Rot. Bonds5

About 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 71006617) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID71006617
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(=O)n1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O2S/c1-12(18(26)21-16-9-4-3-5-10-16)27-19-23-22-17(24(19)13(2)25)14-7-6-8-15(20)11-14/h3-12H,1-2H3,(H,21,26)
InChIKeyALWQYYHSBQZYLJ-UHFFFAOYSA-N
XLogP4.38
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-acetyl-5-(3-chlorophenyl)-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

Related Compounds

2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71005904
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3168801
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7961899
(2S)-N-(3,5-dichlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895371
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2383681
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7769905
N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112777066
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 71006617) is 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC(=O)n1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is ALWQYYHSBQZYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12(18(26)21-16-9-4-3-5-10-16)27-19-23-22-17(24(19)13(2)25)14-7-6-8-15(20)11-14/h3-12H,1-2H3,(H,21,26).
What are the key properties of 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 400.89 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 71006617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).