2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H18N4O2S — CID 1117440

IUPAC2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O2S/c1-13-7-6-8-15(11-13)18-21-19(23(22-18)14(2)24)26-12-17(25)20-16-9-4-3-5-10-16/h3-11H,12H2,1-2H3,(H,20,25)
InChIKeyPKEZULVXAZGPAW-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.64
Rot. Bonds5

About 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1117440) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1117440
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O2S/c1-13-7-6-8-15(11-13)18-21-19(23(22-18)14(2)24)26-12-17(25)20-16-9-4-3-5-10-16/h3-11H,12H2,1-2H3,(H,20,25)
InChIKeyPKEZULVXAZGPAW-UHFFFAOYSA-N
XLogP3.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1117440) is 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is PKEZULVXAZGPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-7-6-8-15(11-13)18-21-19(23(22-18)14(2)24)26-12-17(25)20-16-9-4-3-5-10-16/h3-11H,12H2,1-2H3,(H,20,25).
What are the key properties of 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 366.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).