4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

C14H15F2N3O3 — CID 138555130

IUPAC4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OCCC(n2cc(-c3ccc(F)c(F)c3)nn2)C1O
InChIInChI=1S/C14H15F2N3O3/c15-9-2-1-8(5-10(9)16)11-6-19(18-17-11)12-3-4-22-13(7-20)14(12)21/h1-2,5-6,12-14,20-21H,3-4,7H2
InChIKeyIHXFZBQPCYJKNQ-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.91
Rot. Bonds3

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

4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 138555130) has the molecular formula C14H15F2N3O3 and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
PubChem CID138555130
Molecular FormulaC14H15F2N3O3
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OCCC(n2cc(-c3ccc(F)c(F)c3)nn2)C1O
InChIInChI=1S/C14H15F2N3O3/c15-9-2-1-8(5-10(9)16)11-6-19(18-17-11)12-3-4-22-13(7-20)14(12)21/h1-2,5-6,12-14,20-21H,3-4,7H2
InChIKeyIHXFZBQPCYJKNQ-UHFFFAOYSA-N
XLogP0.91
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (CID 138555130) is 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is OCC1OCCC(n2cc(-c3ccc(F)c(F)c3)nn2)C1O.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is IHXFZBQPCYJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3/c15-9-2-1-8(5-10(9)16)11-6-19(18-17-11)12-3-4-22-13(7-20)14(12)21/h1-2,5-6,12-14,20-21H,3-4,7H2.
What are the key properties of 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 311.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 138555130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).