2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C24H23FN4O3S — CID 24666087

IUPAC2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccc(-c2nnc(SCc3coc(-c4ccc(F)cc4)n3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H23FN4O3S/c1-30-20-10-6-16(7-11-20)22-27-28-24(29(22)13-21-3-2-12-31-21)33-15-19-14-32-23(26-19)17-4-8-18(25)9-5-17/h4-11,14,21H,2-3,12-13,15H2,1H3
InChIKeyRIWDTDPXAVOYOX-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.22
Rot. Bonds8

About 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 24666087) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID24666087
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccc(-c2nnc(SCc3coc(-c4ccc(F)cc4)n3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H23FN4O3S/c1-30-20-10-6-16(7-11-20)22-27-28-24(29(22)13-21-3-2-12-31-21)33-15-19-14-32-23(26-19)17-4-8-18(25)9-5-17/h4-11,14,21H,2-3,12-13,15H2,1H3
InChIKeyRIWDTDPXAVOYOX-UHFFFAOYSA-N
XLogP5.22
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24674940
2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46545042
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16537732
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 42899556
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
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
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
6-chloro-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 41165795

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 24666087) is 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is COc1ccc(-c2nnc(SCc3coc(-c4ccc(F)cc4)n3)n2CC2CCCO2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is RIWDTDPXAVOYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-30-20-10-6-16(7-11-20)22-27-28-24(29(22)13-21-3-2-12-31-21)33-15-19-14-32-23(26-19)17-4-8-18(25)9-5-17/h4-11,14,21H,2-3,12-13,15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 466.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 24666087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).