4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline

C27H20BrFN4S — CID 46085131

IUPAC4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESC=CCn1c(SCc2ccc(Br)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H20BrFN4S/c1-2-14-33-26(31-32-27(33)34-17-19-12-13-20(28)15-23(19)29)22-16-25(18-8-4-3-5-9-18)30-24-11-7-6-10-21(22)24/h2-13,15-16H,1,14,17H2
InChIKeyZULGDHHFDOCCHQ-UHFFFAOYSA-N
MW531.45 g/mol
LogP7.54
Rot. Bonds7

About 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46085131) has the molecular formula C27H20BrFN4S and a molecular weight of 531.45 g/mol. Its IUPAC name is 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID46085131
Molecular FormulaC27H20BrFN4S
Molecular Weight531.45 g/mol
Exact Mass530.06
IUPAC Name4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESC=CCn1c(SCc2ccc(Br)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H20BrFN4S/c1-2-14-33-26(31-32-27(33)34-17-19-12-13-20(28)15-23(19)29)22-16-25(18-8-4-3-5-9-18)30-24-11-7-6-10-21(22)24/h2-13,15-16H,1,14,17H2
InChIKeyZULGDHHFDOCCHQ-UHFFFAOYSA-N
XLogP7.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 24720375
4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089515
4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089513
4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
CID 46085269
4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
CID 46085227
N-(3-chloro-4-fluorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727675
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089723
3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528724
4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
CID 46085265
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727607

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46085131) is 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline is C=CCn1c(SCc2ccc(Br)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is ZULGDHHFDOCCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN4S/c1-2-14-33-26(31-32-27(33)34-17-19-12-13-20(28)15-23(19)29)22-16-25(18-8-4-3-5-9-18)30-24-11-7-6-10-21(22)24/h2-13,15-16H,1,14,17H2.
What are the key properties of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 531.45 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46085131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).