2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C19H19N3OS — CID 893493

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H19N3OS/c1-2-22-18(13-15-9-5-3-6-10-15)20-21-19(22)24-14-17(23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyJSEFXKUBKXSVII-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.86
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 893493) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID893493
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H19N3OS/c1-2-22-18(13-15-9-5-3-6-10-15)20-21-19(22)24-14-17(23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyJSEFXKUBKXSVII-UHFFFAOYSA-N
XLogP3.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 893493) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is JSEFXKUBKXSVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-2-22-18(13-15-9-5-3-6-10-15)20-21-19(22)24-14-17(23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 337.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 893493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).