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

C19H19ClN4OS — CID 7169852

IUPAC(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19ClN4OS/c1-13(18(25)21-12-14-6-4-3-5-7-14)26-19-23-22-17(24(19)2)15-8-10-16(20)11-9-15/h3-11,13H,12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyXNYGORDPJUTKJW-ZDUSSCGKSA-N
MW386.91 g/mol
LogP3.93
Rot. Bonds6

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

(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7169852) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7169852
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19ClN4OS/c1-13(18(25)21-12-14-6-4-3-5-7-14)26-19-23-22-17(24(19)2)15-8-10-16(20)11-9-15/h3-11,13H,12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyXNYGORDPJUTKJW-ZDUSSCGKSA-N
XLogP3.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18083276
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8935070
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
N-(benzylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46672207
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8935007
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
(2S)-N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427460
(2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7989517
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2998345
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7169852) is (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XNYGORDPJUTKJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13(18(25)21-12-14-6-4-3-5-7-14)26-19-23-22-17(24(19)2)15-8-10-16(20)11-9-15/h3-11,13H,12H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 386.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7169852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).