2-(triazol-1-ylmethyl)oxane-3,4,5-triol

C8H13N3O4 — CID 171480521

IUPAC2-(triazol-1-ylmethyl)oxane-3,4,5-triol
SMILESOC1COC(Cn2ccnn2)C(O)C1O
InChIInChI=1S/C8H13N3O4/c12-5-4-15-6(8(14)7(5)13)3-11-2-1-9-10-11/h1-2,5-8,12-14H,3-4H2
InChIKeyQTSDQHXVHWKNCT-UHFFFAOYSA-N
MW215.21 g/mol
LogP-2.24
Rot. Bonds2

About 2-(triazol-1-ylmethyl)oxane-3,4,5-triol

2-(triazol-1-ylmethyl)oxane-3,4,5-triol (PubChem CID 171480521) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(triazol-1-ylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(triazol-1-ylmethyl)oxane-3,4,5-triol
PubChem CID171480521
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name2-(triazol-1-ylmethyl)oxane-3,4,5-triol
SMILESOC1COC(Cn2ccnn2)C(O)C1O
InChIInChI=1S/C8H13N3O4/c12-5-4-15-6(8(14)7(5)13)3-11-2-1-9-10-11/h1-2,5-8,12-14H,3-4H2
InChIKeyQTSDQHXVHWKNCT-UHFFFAOYSA-N
XLogP-2.24
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-ylmethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(triazol-1-ylmethyl)oxane-3,4,5-triol (CID 171480521) is 2-(triazol-1-ylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(triazol-1-ylmethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(triazol-1-ylmethyl)oxane-3,4,5-triol is OC1COC(Cn2ccnn2)C(O)C1O.
What is the InChIKey of 2-(triazol-1-ylmethyl)oxane-3,4,5-triol?
The InChIKey is QTSDQHXVHWKNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c12-5-4-15-6(8(14)7(5)13)3-11-2-1-9-10-11/h1-2,5-8,12-14H,3-4H2.
What are the key properties of 2-(triazol-1-ylmethyl)oxane-3,4,5-triol?
2-(triazol-1-ylmethyl)oxane-3,4,5-triol has a molecular weight of 215.21 g/mol, XLogP of -2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-ylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171480521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).