2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline

C24H17FN4S — CID 8002832

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline
SMILESCn1c(Sc2cc(-c3ccccc3)c3ccccc3n2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C24H17FN4S/c1-29-23(17-11-13-18(25)14-12-17)27-28-24(29)30-22-15-20(16-7-3-2-4-8-16)19-9-5-6-10-21(19)26-22/h2-15H,1H3
InChIKeyWOQRPFDPLIBDFV-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.99
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline (PubChem CID 8002832) has the molecular formula C24H17FN4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline
PubChem CID8002832
Molecular FormulaC24H17FN4S
Molecular Weight412.49 g/mol
Exact Mass412.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline
SMILESCn1c(Sc2cc(-c3ccccc3)c3ccccc3n2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C24H17FN4S/c1-29-23(17-11-13-18(25)14-12-17)27-28-24(29)30-22-15-20(16-7-3-2-4-8-16)19-9-5-6-10-21(19)26-22/h2-15H,1H3
InChIKeyWOQRPFDPLIBDFV-UHFFFAOYSA-N
XLogP5.99
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline (CID 8002832) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline is Cn1c(Sc2cc(-c3ccccc3)c3ccccc3n2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline?
The InChIKey is WOQRPFDPLIBDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4S/c1-29-23(17-11-13-18(25)14-12-17)27-28-24(29)30-22-15-20(16-7-3-2-4-8-16)19-9-5-6-10-21(19)26-22/h2-15H,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline?
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline has a molecular weight of 412.49 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinoline is sourced from PubChem (CID 8002832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).