4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline

C29H24F2N4OS — CID 46089654

IUPAC4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESFc1cccc(F)c1CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C29H24F2N4OS/c30-24-12-6-13-25(31)23(24)18-37-29-34-33-28(35(29)17-20-10-7-15-36-20)22-16-27(19-8-2-1-3-9-19)32-26-14-5-4-11-21(22)26/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2
InChIKeyLOBREUSEEAHRAS-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.91
Rot. Bonds7

About 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46089654) has the molecular formula C29H24F2N4OS and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID46089654
Molecular FormulaC29H24F2N4OS
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESFc1cccc(F)c1CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C29H24F2N4OS/c30-24-12-6-13-25(31)23(24)18-37-29-34-33-28(35(29)17-20-10-7-15-36-20)22-16-27(19-8-2-1-3-9-19)32-26-14-5-4-11-21(22)26/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2
InChIKeyLOBREUSEEAHRAS-UHFFFAOYSA-N
XLogP6.91
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline with MolForge

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Related Compounds

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
4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089681
2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
CID 46085307
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
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085147
4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168399
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 41272778
4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089723
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46089654) is 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline is Fc1cccc(F)c1CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC1CCCO1.
What is the InChIKey of 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is LOBREUSEEAHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4OS/c30-24-12-6-13-25(31)23(24)18-37-29-34-33-28(35(29)17-20-10-7-15-36-20)22-16-27(19-8-2-1-3-9-19)32-26-14-5-4-11-21(22)26/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2.
What are the key properties of 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 514.60 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46089654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).