2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide

C19H18N4O2S — CID 1262282

IUPAC2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
SMILESCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H18N4O2S/c1-23-17(12-18(25)20-15-10-6-3-7-11-15)21-22-19(23)26-13-16(24)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,25)
InChIKeyVNUAONUJHHDLED-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.97
Rot. Bonds7

About 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide

2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide (PubChem CID 1262282) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
PubChem CID1262282
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
SMILESCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H18N4O2S/c1-23-17(12-18(25)20-15-10-6-3-7-11-15)21-22-19(23)26-13-16(24)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,25)
InChIKeyVNUAONUJHHDLED-UHFFFAOYSA-N
XLogP2.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide?
The IUPAC name of 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide (CID 1262282) is 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide?
The canonical SMILES for 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide is Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide?
The InChIKey is VNUAONUJHHDLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-23-17(12-18(25)20-15-10-6-3-7-11-15)21-22-19(23)26-13-16(24)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,25).
What are the key properties of 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide?
2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide has a molecular weight of 366.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide is sourced from PubChem (CID 1262282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).