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

C6H11N3O3 — CID 107410806

IUPAC4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(CO)(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O3/c1-6(2-10,3-11)9-4-7-8-5(9)12/h4,10-11H,2-3H2,1H3,(H,8,12)
InChIKeyIYWUTFALBNXCRJ-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.73
Rot. Bonds3

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

4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410806) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410806
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(CO)(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O3/c1-6(2-10,3-11)9-4-7-8-5(9)12/h4,10-11H,2-3H2,1H3,(H,8,12)
InChIKeyIYWUTFALBNXCRJ-UHFFFAOYSA-N
XLogP-1.73
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 ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 106187138
4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410748
4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410749
4-(1-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410754
4-[3-(hydroxymethyl)pentan-3-yl]-1H-1,2,4-triazol-5-one
CID 107410762
4-(1-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410771
4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410786
4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
CID 107410787
4-[(2R)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
CID 107410797
4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-one
CID 107410798
4-(1-hydroxy-3-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410799
4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410818

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one (CID 107410806) is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one is CC(CO)(CO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is IYWUTFALBNXCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-6(2-10,3-11)9-4-7-8-5(9)12/h4,10-11H,2-3H2,1H3,(H,8,12).
What are the key properties of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 173.17 g/mol, XLogP of -1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).