4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one

C6H11N3O3 — CID 107410796

IUPAC4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(O)(CO)Cn1cn[nH]c1=O
InChIInChI=1S/C6H11N3O3/c1-6(12,3-10)2-9-4-7-8-5(9)11/h4,10,12H,2-3H2,1H3,(H,8,11)
InChIKeyAUVIJMDJEAVAST-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.69
Rot. Bonds3

About 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one

4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410796) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID107410796
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(O)(CO)Cn1cn[nH]c1=O
InChIInChI=1S/C6H11N3O3/c1-6(12,3-10)2-9-4-7-8-5(9)11/h4,10,12H,2-3H2,1H3,(H,8,11)
InChIKeyAUVIJMDJEAVAST-UHFFFAOYSA-N
XLogP-1.69
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one (CID 107410796) is 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one is CC(O)(CO)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is AUVIJMDJEAVAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-6(12,3-10)2-9-4-7-8-5(9)11/h4,10,12H,2-3H2,1H3,(H,8,11).
What are the key properties of 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 173.17 g/mol, XLogP of -1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).