1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H23N3O2S — CID 1300697

IUPAC1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-30-22-15-13-20(14-16-22)23(29)18-31-25-27-26-24(17-12-19-8-4-2-5-9-19)28(25)21-10-6-3-7-11-21/h2-11,13-16H,12,17-18H2,1H3
InChIKeyJGZINBVBVMZUGD-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.04
Rot. Bonds9

About 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1300697) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1300697
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-30-22-15-13-20(14-16-22)23(29)18-31-25-27-26-24(17-12-19-8-4-2-5-9-19)28(25)21-10-6-3-7-11-21/h2-11,13-16H,12,17-18H2,1H3
InChIKeyJGZINBVBVMZUGD-UHFFFAOYSA-N
XLogP5.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1300697) is 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JGZINBVBVMZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-30-22-15-13-20(14-16-22)23(29)18-31-25-27-26-24(17-12-19-8-4-2-5-9-19)28(25)21-10-6-3-7-11-21/h2-11,13-16H,12,17-18H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 429.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1300697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).