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

C15H16ClF2N3O4 — CID 175750061

IUPAC4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1COC(CO)C(O)C1n1cc(-c2ccc(Cl)c(F)c2F)nn1
InChIInChI=1S/C15H16ClF2N3O4/c1-24-11-6-25-10(5-22)15(23)14(11)21-4-9(19-20-21)7-2-3-8(16)13(18)12(7)17/h2-4,10-11,14-15,22-23H,5-6H2,1H3
InChIKeyUGKRAGZLWVFPRH-UHFFFAOYSA-N
MW375.76 g/mol
LogP1.18
Rot. Bonds4

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

4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 175750061) has the molecular formula C15H16ClF2N3O4 and a molecular weight of 375.76 g/mol. Its IUPAC name is 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID175750061
Molecular FormulaC15H16ClF2N3O4
Molecular Weight375.76 g/mol
Exact Mass375.08
IUPAC Name4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1COC(CO)C(O)C1n1cc(-c2ccc(Cl)c(F)c2F)nn1
InChIInChI=1S/C15H16ClF2N3O4/c1-24-11-6-25-10(5-22)15(23)14(11)21-4-9(19-20-21)7-2-3-8(16)13(18)12(7)17/h2-4,10-11,14-15,22-23H,5-6H2,1H3
InChIKeyUGKRAGZLWVFPRH-UHFFFAOYSA-N
XLogP1.18
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
US11267811, Example 2
CID 138516478
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797808
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3S,4R,5S,6R)-2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57399104
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 175750061) is 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1COC(CO)C(O)C1n1cc(-c2ccc(Cl)c(F)c2F)nn1.
What is the InChIKey of 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is UGKRAGZLWVFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3O4/c1-24-11-6-25-10(5-22)15(23)14(11)21-4-9(19-20-21)7-2-3-8(16)13(18)12(7)17/h2-4,10-11,14-15,22-23H,5-6H2,1H3.
What are the key properties of 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 375.76 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 175750061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).