(3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol

C8H13N3O3 — CID 165448345

IUPAC(3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol
SMILESCc1c(CO)nnn1[C@@H]1COC[C@H]1O
InChIInChI=1S/C8H13N3O3/c1-5-6(2-12)9-10-11(5)7-3-14-4-8(7)13/h7-8,12-13H,2-4H2,1H3/t7-,8-/m1/s1
InChIKeyVVSXUEDDCJSPAR-HTQZYQBOSA-N
MW199.21 g/mol
LogP-0.99
Rot. Bonds2

About (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol

(3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol (PubChem CID 165448345) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol
PubChem CID165448345
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name(3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol
SMILESCc1c(CO)nnn1[C@@H]1COC[C@H]1O
InChIInChI=1S/C8H13N3O3/c1-5-6(2-12)9-10-11(5)7-3-14-4-8(7)13/h7-8,12-13H,2-4H2,1H3/t7-,8-/m1/s1
InChIKeyVVSXUEDDCJSPAR-HTQZYQBOSA-N
XLogP-0.99
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol (CID 165448345) is (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol is Cc1c(CO)nnn1[C@@H]1COC[C@H]1O.
What is the InChIKey of (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol?
The InChIKey is VVSXUEDDCJSPAR-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5-6(2-12)9-10-11(5)7-3-14-4-8(7)13/h7-8,12-13H,2-4H2,1H3/t7-,8-/m1/s1.
What are the key properties of (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol?
(3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol has a molecular weight of 199.21 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(hydroxymethyl)-5-methyltriazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 165448345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).