2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C25H22N4O2S — CID 1374987

IUPAC2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-11-13-21(14-12-17)26-22(30)16-32-25-27-23(19-8-4-3-5-9-19)28-29(25)24(31)20-10-6-7-18(2)15-20/h3-15H,16H2,1-2H3,(H,26,30)
InChIKeySXNSOTFXKMHRAG-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.98
Rot. Bonds6

About 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 1374987) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID1374987
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-11-13-21(14-12-17)26-22(30)16-32-25-27-23(19-8-4-3-5-9-19)28-29(25)24(31)20-10-6-7-18(2)15-20/h3-15H,16H2,1-2H3,(H,26,30)
InChIKeySXNSOTFXKMHRAG-UHFFFAOYSA-N
XLogP4.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4569596
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-(1-acetyl-5-phenylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 1206487
2-(1,4-diphenylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4088320
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3127739
2-[[2-(2-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3165922
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 47091823
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628
N-(4-methylphenyl)-2-[1-(2-methylphenyl)-4-phenylimidazol-2-yl]sulfanylacetamide
CID 4126512

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 1374987) is 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2cccc(C)c2)cc1.
What is the InChIKey of 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is SXNSOTFXKMHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-11-13-21(14-12-17)26-22(30)16-32-25-27-23(19-8-4-3-5-9-19)28-29(25)24(31)20-10-6-7-18(2)15-20/h3-15H,16H2,1-2H3,(H,26,30).
What are the key properties of 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 442.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1374987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).