(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

C20H21ClN4OS — CID 7690284

IUPAC(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C)cc1
InChIInChI=1S/C20H21ClN4OS/c1-4-14-9-11-15(12-10-14)22-19(26)13(2)27-20-24-23-18(25(20)3)16-7-5-6-8-17(16)21/h5-13H,4H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyWHPLLKNWCQNYRE-ZDUSSCGKSA-N
MW400.94 g/mol
LogP4.82
Rot. Bonds6

About (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide (PubChem CID 7690284) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
PubChem CID7690284
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C)cc1
InChIInChI=1S/C20H21ClN4OS/c1-4-14-9-11-15(12-10-14)22-19(26)13(2)27-20-24-23-18(25(20)3)16-7-5-6-8-17(16)21/h5-13H,4H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyWHPLLKNWCQNYRE-ZDUSSCGKSA-N
XLogP4.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 41224676
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7690491
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690262
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
N-[4-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 55355996
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide (CID 7690284) is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C)cc1.
What is the InChIKey of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
The InChIKey is WHPLLKNWCQNYRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-4-14-9-11-15(12-10-14)22-19(26)13(2)27-20-24-23-18(25(20)3)16-7-5-6-8-17(16)21/h5-13H,4H2,1-3H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide has a molecular weight of 400.94 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 7690284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).