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

C24H21N3O2S — CID 15991480

IUPAC2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-2-29-21-15-13-19(14-16-21)23-25-26-24(27(23)20-11-7-4-8-12-20)30-17-22(28)18-9-5-3-6-10-18/h3-16H,2,17H2,1H3
InChIKeyUPHRAAFECRWGCY-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.31
Rot. Bonds8

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

2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 15991480) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID15991480
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-2-29-21-15-13-19(14-16-21)23-25-26-24(27(23)20-11-7-4-8-12-20)30-17-22(28)18-9-5-3-6-10-18/h3-16H,2,17H2,1H3
InChIKeyUPHRAAFECRWGCY-UHFFFAOYSA-N
XLogP5.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 15991480) is 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is UPHRAAFECRWGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-2-29-21-15-13-19(14-16-21)23-25-26-24(27(23)20-11-7-4-8-12-20)30-17-22(28)18-9-5-3-6-10-18/h3-16H,2,17H2,1H3.
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 415.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 15991480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).