1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C29H25N3OS2 — CID 4668869

IUPAC1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(c1ccccc1)C(Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3OS2/c33-27(23-13-6-2-7-14-23)28(24-15-8-3-9-16-24)35-29-31-30-26(21-25-17-10-20-34-25)32(29)19-18-22-11-4-1-5-12-22/h1-17,20,28H,18-19,21H2
InChIKeyFKGIXOGVGFPLOO-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.89
Rot. Bonds10

About 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4668869) has the molecular formula C29H25N3OS2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4668869
Molecular FormulaC29H25N3OS2
Molecular Weight495.67 g/mol
Exact Mass495.14
IUPAC Name1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(c1ccccc1)C(Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3OS2/c33-27(23-13-6-2-7-14-23)28(24-15-8-3-9-16-24)35-29-31-30-26(21-25-17-10-20-34-25)32(29)19-18-22-11-4-1-5-12-22/h1-17,20,28H,18-19,21H2
InChIKeyFKGIXOGVGFPLOO-UHFFFAOYSA-N
XLogP6.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4668869) is 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(c1ccccc1)C(Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FKGIXOGVGFPLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3OS2/c33-27(23-13-6-2-7-14-23)28(24-15-8-3-9-16-24)35-29-31-30-26(21-25-17-10-20-34-25)32(29)19-18-22-11-4-1-5-12-22/h1-17,20,28H,18-19,21H2.
What are the key properties of 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 495.67 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4668869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).