2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C20H16F4N6O — CID 122536854

IUPAC2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(c1cn(-c2c(F)cccc2F)nn1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-15(22)3-2-4-16(19)23)20(31,9-29-11-25-10-26-29)14-6-5-13(21)7-17(14)24/h2-8,10-12,31H,9H2,1H3
InChIKeyOLKGTTOITJIUIT-UHFFFAOYSA-N
MW432.38 g/mol
LogP3.11
Rot. Bonds6

About 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 122536854) has the molecular formula C20H16F4N6O and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID122536854
Molecular FormulaC20H16F4N6O
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(c1cn(-c2c(F)cccc2F)nn1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-15(22)3-2-4-16(19)23)20(31,9-29-11-25-10-26-29)14-6-5-13(21)7-17(14)24/h2-8,10-12,31H,9H2,1H3
InChIKeyOLKGTTOITJIUIT-UHFFFAOYSA-N
XLogP3.11
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-difluorophenyl)-3-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70303173
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434937
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide
CID 173310393
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 122536854) is 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(c1cn(-c2c(F)cccc2F)nn1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is OLKGTTOITJIUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-15(22)3-2-4-16(19)23)20(31,9-29-11-25-10-26-29)14-6-5-13(21)7-17(14)24/h2-8,10-12,31H,9H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 432.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 122536854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).