4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one

C6H11N3O3 — CID 106187138

IUPAC4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCOCC(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O3/c1-12-3-5(2-10)9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11)
InChIKeyLURACWMFUHDZAH-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.25
Rot. Bonds4

About 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one

4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 106187138) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID106187138
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCOCC(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O3/c1-12-3-5(2-10)9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11)
InChIKeyLURACWMFUHDZAH-UHFFFAOYSA-N
XLogP-1.25
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 69801552
4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 115393637
4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one
CID 106159197
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-(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-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410806

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one (CID 106187138) is 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one is COCC(CO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is LURACWMFUHDZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-12-3-5(2-10)9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11).
What are the key properties of 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 173.17 g/mol, XLogP of -1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).