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

C26H19F3N4S — CID 19727255

IUPAC4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H19F3N4S/c1-33-24(31-32-25(33)34-16-17-8-7-11-19(14-17)26(27,28)29)21-15-23(18-9-3-2-4-10-18)30-22-13-6-5-12-20(21)22/h2-15H,16H2,1H3
InChIKeyGZRLLGJGHDAARI-UHFFFAOYSA-N
MW476.53 g/mol
LogP7.01
Rot. Bonds5

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

4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 19727255) has the molecular formula C26H19F3N4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID19727255
Molecular FormulaC26H19F3N4S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H19F3N4S/c1-33-24(31-32-25(33)34-16-17-8-7-11-19(14-17)26(27,28)29)21-15-23(18-9-3-2-4-10-18)30-22-13-6-5-12-20(21)22/h2-15H,16H2,1H3
InChIKeyGZRLLGJGHDAARI-UHFFFAOYSA-N
XLogP7.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727349
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19727375
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine
CID 3248059
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 6624310
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
CID 4786636
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085147
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727384

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 19727255) is 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is GZRLLGJGHDAARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4S/c1-33-24(31-32-25(33)34-16-17-8-7-11-19(14-17)26(27,28)29)21-15-23(18-9-3-2-4-10-18)30-22-13-6-5-12-20(21)22/h2-15H,16H2,1H3.
What are the key properties of 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 476.53 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 19727255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).