4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline

C27H20F4N4S — CID 46085147

IUPAC4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCCn1c(SCc2cccc(C(F)(F)F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H20F4N4S/c1-2-35-25(33-34-26(35)36-16-18-11-8-13-21(24(18)28)27(29,30)31)20-15-23(17-9-4-3-5-10-17)32-22-14-7-6-12-19(20)22/h3-15H,2,16H2,1H3
InChIKeyMHGKDTCFGPUDGR-UHFFFAOYSA-N
MW508.54 g/mol
LogP7.63
Rot. Bonds6

About 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46085147) has the molecular formula C27H20F4N4S and a molecular weight of 508.54 g/mol. Its IUPAC name is 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID46085147
Molecular FormulaC27H20F4N4S
Molecular Weight508.54 g/mol
Exact Mass508.13
IUPAC Name4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCCn1c(SCc2cccc(C(F)(F)F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H20F4N4S/c1-2-35-25(33-34-26(35)36-16-18-11-8-13-21(24(18)28)27(29,30)31)20-15-23(17-9-4-3-5-10-17)32-22-14-7-6-12-19(20)22/h3-15H,2,16H2,1H3
InChIKeyMHGKDTCFGPUDGR-UHFFFAOYSA-N
XLogP7.63
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089681
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
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 35422865
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560103
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
3-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7753322
4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727255

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46085147) is 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is CCn1c(SCc2cccc(C(F)(F)F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is MHGKDTCFGPUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4S/c1-2-35-25(33-34-26(35)36-16-18-11-8-13-21(24(18)28)27(29,30)31)20-15-23(17-9-4-3-5-10-17)32-22-14-7-6-12-19(20)22/h3-15H,2,16H2,1H3.
What are the key properties of 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 508.54 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46085147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).