2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C18H17N3O2S — CID 15991477

IUPAC2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCOc1ccc(-c2nc(SCC(=O)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-15-10-8-14(9-11-15)17-19-18(21-20-17)24-12-16(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20,21)
InChIKeyOLZUPXDHOSROPJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.85
Rot. Bonds7

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

2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 15991477) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID15991477
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCOc1ccc(-c2nc(SCC(=O)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-15-10-8-14(9-11-15)17-19-18(21-20-17)24-12-16(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20,21)
InChIKeyOLZUPXDHOSROPJ-UHFFFAOYSA-N
XLogP3.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 15991477) is 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCOc1ccc(-c2nc(SCC(=O)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is OLZUPXDHOSROPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-23-15-10-8-14(9-11-15)17-19-18(21-20-17)24-12-16(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20,21).
What are the key properties of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 339.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 15991477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).