1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane

C18H25F2N3O2S — CID 142163619

IUPAC1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
SMILESCC.CC(SC1COCOC1)C(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2S.C2H6/c1-11(24-13-6-22-10-23-7-13)15(5-21-9-19-8-20-21)14-3-2-12(17)4-16(14)18;1-2/h2-4,8-9,11,13,15H,5-7,10H2,1H3;1-2H3
InChIKeySVZQJHXIXPOCMO-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.86
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane

1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane (PubChem CID 142163619) has the molecular formula C18H25F2N3O2S and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
PubChem CID142163619
Molecular FormulaC18H25F2N3O2S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
SMILESCC.CC(SC1COCOC1)C(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2S.C2H6/c1-11(24-13-6-22-10-23-7-13)15(5-21-9-19-8-20-21)14-3-2-12(17)4-16(14)18;1-2/h2-4,8-9,11,13,15H,5-7,10H2,1H3;1-2H3
InChIKeySVZQJHXIXPOCMO-UHFFFAOYSA-N
XLogP3.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731722
[(1S,2S)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731719
1-[2-(2,4-difluorophenyl)ethyl]-1,2,4-triazole
CID 70517867
4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine
CID 143323406
1-[[2-(2,4-difluorophenyl)-3,3-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008590
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 6481116
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10768273
3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 123566489
(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane (CID 142163619) is 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane is CC.CC(SC1COCOC1)C(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane?
The InChIKey is SVZQJHXIXPOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2S.C2H6/c1-11(24-13-6-22-10-23-7-13)15(5-21-9-19-8-20-21)14-3-2-12(17)4-16(14)18;1-2/h2-4,8-9,11,13,15H,5-7,10H2,1H3;1-2H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane?
1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane has a molecular weight of 385.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane is sourced from PubChem (CID 142163619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).