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

C25H22ClN3O2S — CID 2197810

IUPAC1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-31-22-14-12-21(13-15-22)29-24(16-7-18-5-3-2-4-6-18)27-28-25(29)32-17-23(30)19-8-10-20(26)11-9-19/h2-6,8-15H,7,16-17H2,1H3
InChIKeyMUOIGAUENLOPBE-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.69
Rot. Bonds9

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

1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2197810) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2197810
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-31-22-14-12-21(13-15-22)29-24(16-7-18-5-3-2-4-6-18)27-28-25(29)32-17-23(30)19-8-10-20(26)11-9-19/h2-6,8-15H,7,16-17H2,1H3
InChIKeyMUOIGAUENLOPBE-UHFFFAOYSA-N
XLogP5.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2197810) is 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MUOIGAUENLOPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-31-22-14-12-21(13-15-22)29-24(16-7-18-5-3-2-4-6-18)27-28-25(29)32-17-23(30)19-8-10-20(26)11-9-19/h2-6,8-15H,7,16-17H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 463.99 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2197810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).