1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C29H25FN4O2S — CID 46089617

IUPAC1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H25FN4O2S/c1-36-16-8-15-34-28(32-33-29(34)37-19-27(35)21-11-7-12-22(30)17-21)24-18-26(20-9-3-2-4-10-20)31-25-14-6-5-13-23(24)25/h2-7,9-14,17-18H,8,15-16,19H2,1H3
InChIKeyKHHNWFJYJPIRPP-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.31
Rot. Bonds10

About 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 46089617) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID46089617
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Name1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H25FN4O2S/c1-36-16-8-15-34-28(32-33-29(34)37-19-27(35)21-11-7-12-22(30)17-21)24-18-26(20-9-3-2-4-10-20)31-25-14-6-5-13-23(24)25/h2-7,9-14,17-18H,8,15-16,19H2,1H3
InChIKeyKHHNWFJYJPIRPP-UHFFFAOYSA-N
XLogP6.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 46089617) is 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KHHNWFJYJPIRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-36-16-8-15-34-28(32-33-29(34)37-19-27(35)21-11-7-12-22(30)17-21)24-18-26(20-9-3-2-4-10-20)31-25-14-6-5-13-23(24)25/h2-7,9-14,17-18H,8,15-16,19H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 512.61 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 46089617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).