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

C25H23N3O2S — CID 2198602

IUPAC2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-30-22-15-13-21(14-16-22)28-24(17-12-19-8-4-2-5-9-19)26-27-25(28)31-18-23(29)20-10-6-3-7-11-20/h2-11,13-16H,12,17-18H2,1H3
InChIKeyYSBBEACYXDQOKL-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.04
Rot. Bonds9

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

2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2198602) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2198602
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-30-22-15-13-21(14-16-22)28-24(17-12-19-8-4-2-5-9-19)26-27-25(28)31-18-23(29)20-10-6-3-7-11-20/h2-11,13-16H,12,17-18H2,1H3
InChIKeyYSBBEACYXDQOKL-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 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2198602) is 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is YSBBEACYXDQOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-30-22-15-13-21(14-16-22)28-24(17-12-19-8-4-2-5-9-19)26-27-25(28)31-18-23(29)20-10-6-3-7-11-20/h2-11,13-16H,12,17-18H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone 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 2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2198602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).