4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C16H19F2N3O4 — CID 166059837

IUPAC4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1COC(CO)C(O)C1n1cc(-c2ccc(C)c(F)c2F)nn1
InChIInChI=1S/C16H19F2N3O4/c1-8-3-4-9(14(18)13(8)17)10-5-21(20-19-10)15-12(24-2)7-25-11(6-22)16(15)23/h3-5,11-12,15-16,22-23H,6-7H2,1-2H3
InChIKeyJPEQQYGFZYSRAW-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.84
Rot. Bonds4

About 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 166059837) has the molecular formula C16H19F2N3O4 and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID166059837
Molecular FormulaC16H19F2N3O4
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1COC(CO)C(O)C1n1cc(-c2ccc(C)c(F)c2F)nn1
InChIInChI=1S/C16H19F2N3O4/c1-8-3-4-9(14(18)13(8)17)10-5-21(20-19-10)15-12(24-2)7-25-11(6-22)16(15)23/h3-5,11-12,15-16,22-23H,6-7H2,1-2H3
InChIKeyJPEQQYGFZYSRAW-UHFFFAOYSA-N
XLogP0.84
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[5-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-3-yl]methyl]-5-methoxyoxan-3-ol
CID 163296897
(2R,3R,4S,5R,6R)-6-[(5-cyclobutyl-1,2-oxazol-3-yl)methyl]-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 156643716
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-[(1R,2S)-2-propan-2-ylcyclopropyl]triazol-4-yl]methyl]oxan-3-ol
CID 175787491
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol
CID 164913756
4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol
CID 175787483
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 164914044
(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169005489
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyl-1-bicyclo[1.1.1]pentanyl)triazol-4-yl]methyl]oxan-3-ol
CID 164913947
(2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 164914067
(2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 169227613
N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169322032
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol
CID 169227645

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 166059837) is 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1COC(CO)C(O)C1n1cc(-c2ccc(C)c(F)c2F)nn1.
What is the InChIKey of 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is JPEQQYGFZYSRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O4/c1-8-3-4-9(14(18)13(8)17)10-5-21(20-19-10)15-12(24-2)7-25-11(6-22)16(15)23/h3-5,11-12,15-16,22-23H,6-7H2,1-2H3.
What are the key properties of 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 355.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 166059837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).