(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C9H15N3O4 — CID 10609441

IUPAC(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1C
InChIInChI=1S/C9H15N3O4/c1-4-10-9(11-12(4)2)8-7(15)6(14)5(3-13)16-8/h5-8,13-15H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyPVFRRXADCDNVOW-WCTZXXKLSA-N
MW229.24 g/mol
LogP-1.72
Rot. Bonds2

About (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10609441) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10609441
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1C
InChIInChI=1S/C9H15N3O4/c1-4-10-9(11-12(4)2)8-7(15)6(14)5(3-13)16-8/h5-8,13-15H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyPVFRRXADCDNVOW-WCTZXXKLSA-N
XLogP-1.72
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 10609441) is (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Cc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1C.
What is the InChIKey of (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PVFRRXADCDNVOW-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-4-10-9(11-12(4)2)8-7(15)6(14)5(3-13)16-8/h5-8,13-15H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 229.24 g/mol, XLogP of -1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10609441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).