(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

C17H16ClN5OS — CID 7977499

IUPAC(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](Sc2nncn2N)c2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClN5OS/c1-11-7-8-13(9-14(11)18)21-16(24)15(12-5-3-2-4-6-12)25-17-22-20-10-23(17)19/h2-10,15H,19H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyOVJOFJOEVDKEAI-HNNXBMFYSA-N
MW373.87 g/mol
LogP3.43
Rot. Bonds5

About (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (PubChem CID 7977499) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
PubChem CID7977499
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](Sc2nncn2N)c2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClN5OS/c1-11-7-8-13(9-14(11)18)21-16(24)15(12-5-3-2-4-6-12)25-17-22-20-10-23(17)19/h2-10,15H,19H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyOVJOFJOEVDKEAI-HNNXBMFYSA-N
XLogP3.43
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 42928911
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645426
N-(3-chloro-4-methylphenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4855825
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2427044
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetic acid
CID 60708323
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3275451
(2R)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-quinazolin-4-ylsulfanylacetamide
CID 2411275
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 46658289
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46646466
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 21000004
N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16580558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (CID 7977499) is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@@H](Sc2nncn2N)c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The InChIKey is OVJOFJOEVDKEAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-11-7-8-13(9-14(11)18)21-16(24)15(12-5-3-2-4-6-12)25-17-22-20-10-23(17)19/h2-10,15H,19H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide has a molecular weight of 373.87 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 7977499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).