(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide

C18H16N4OS — CID 139067554

IUPAC(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide
SMILESCc1ccc(C(=O)[C@@H](C(=S)Nc2ccccc2)n2cncn2)cc1
InChIInChI=1S/C18H16N4OS/c1-13-7-9-14(10-8-13)17(23)16(22-12-19-11-20-22)18(24)21-15-5-3-2-4-6-15/h2-12,16H,1H3,(H,21,24)/t16-/m0/s1
InChIKeyACHZYEJJFZJEMA-INIZCTEOSA-N
MW336.42 g/mol
LogP3.45
Rot. Bonds5

About (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide

(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide (PubChem CID 139067554) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide
PubChem CID139067554
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide
SMILESCc1ccc(C(=O)[C@@H](C(=S)Nc2ccccc2)n2cncn2)cc1
InChIInChI=1S/C18H16N4OS/c1-13-7-9-14(10-8-13)17(23)16(22-12-19-11-20-22)18(24)21-15-5-3-2-4-6-15/h2-12,16H,1H3,(H,21,24)/t16-/m0/s1
InChIKeyACHZYEJJFZJEMA-INIZCTEOSA-N
XLogP3.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-phenyl-3-(1,2,4-triazol-1-yl)butanamide
CID 39730515
methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
CID 7223756
4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
CID 6487046
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
N-phenyl-2-(1,2,4-triazol-1-yl)hexanamide
CID 13201024
(2S)-N-[(1S)-2-anilino-2-oxo-1-phenylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213174
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
4-(phenylsulfamoyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55621765
3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide
CID 132512480
N-(4-acetylphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 15943467
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide?
The IUPAC name of (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide (CID 139067554) is (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide?
The canonical SMILES for (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide is Cc1ccc(C(=O)[C@@H](C(=S)Nc2ccccc2)n2cncn2)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide?
The InChIKey is ACHZYEJJFZJEMA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-13-7-9-14(10-8-13)17(23)16(22-12-19-11-20-22)18(24)21-15-5-3-2-4-6-15/h2-12,16H,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide?
(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide has a molecular weight of 336.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide is sourced from PubChem (CID 139067554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).