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

C30H25F3N4OS — CID 46089681

IUPAC4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESFC(F)(F)c1ccccc1CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C30H25F3N4OS/c31-30(32,33)25-14-6-4-11-21(25)19-39-29-36-35-28(37(29)18-22-12-8-16-38-22)24-17-27(20-9-2-1-3-10-20)34-26-15-7-5-13-23(24)26/h1-7,9-11,13-15,17,22H,8,12,16,18-19H2
InChIKeyOUEAGGVZRZKQHH-UHFFFAOYSA-N
MW546.62 g/mol
LogP7.65
Rot. Bonds7

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

4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46089681) has the molecular formula C30H25F3N4OS and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID46089681
Molecular FormulaC30H25F3N4OS
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC Name4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESFC(F)(F)c1ccccc1CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C30H25F3N4OS/c31-30(32,33)25-14-6-4-11-21(25)19-39-29-36-35-28(37(29)18-22-12-8-16-38-22)24-17-27(20-9-2-1-3-10-20)34-26-15-7-5-13-23(24)26/h1-7,9-11,13-15,17,22H,8,12,16,18-19H2
InChIKeyOUEAGGVZRZKQHH-UHFFFAOYSA-N
XLogP7.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089654
4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089700
4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 98166869
2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
CID 46085307
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085147
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494
4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089723
4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089515
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 24720375

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46089681) is 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is FC(F)(F)c1ccccc1CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC1CCCO1.
What is the InChIKey of 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is OUEAGGVZRZKQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4OS/c31-30(32,33)25-14-6-4-11-21(25)19-39-29-36-35-28(37(29)18-22-12-8-16-38-22)24-17-27(20-9-2-1-3-10-20)34-26-15-7-5-13-23(24)26/h1-7,9-11,13-15,17,22H,8,12,16,18-19H2.
What are the key properties of 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 546.62 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46089681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).