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

C32H24N4O2S — CID 155810451

IUPAC2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-c2cc(-c3nnc(SCC(=O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C32H24N4O2S/c1-38-25-18-16-22(17-19-25)29-20-27(26-14-8-9-15-28(26)33-29)31-34-35-32(36(31)24-12-6-3-7-13-24)39-21-30(37)23-10-4-2-5-11-23/h2-20H,21H2,1H3
InChIKeyXRWLHKPZOCIAMR-UHFFFAOYSA-N
MW528.64 g/mol
LogP7.13
Rot. Bonds8

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

2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 155810451) has the molecular formula C32H24N4O2S and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID155810451
Molecular FormulaC32H24N4O2S
Molecular Weight528.64 g/mol
Exact Mass528.16
IUPAC Name2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-c2cc(-c3nnc(SCC(=O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C32H24N4O2S/c1-38-25-18-16-22(17-19-25)29-20-27(26-14-8-9-15-28(26)33-29)31-34-35-32(36(31)24-12-6-3-7-13-24)39-21-30(37)23-10-4-2-5-11-23/h2-20H,21H2,1H3
InChIKeyXRWLHKPZOCIAMR-UHFFFAOYSA-N
XLogP7.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 155810451) is 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COc1ccc(-c2cc(-c3nnc(SCC(=O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is XRWLHKPZOCIAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O2S/c1-38-25-18-16-22(17-19-25)29-20-27(26-14-8-9-15-28(26)33-29)31-34-35-32(36(31)24-12-6-3-7-13-24)39-21-30(37)23-10-4-2-5-11-23/h2-20H,21H2,1H3.
What are the key properties of 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 528.64 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 155810451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).