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

C7H13N3O3 — CID 106159197

IUPAC4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCOCC(CCO)n1cn[nH]c1=O
InChIInChI=1S/C7H13N3O3/c1-13-4-6(2-3-11)10-5-8-9-7(10)12/h5-6,11H,2-4H2,1H3,(H,9,12)
InChIKeyOYZIFZLYAGYILR-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.86
Rot. Bonds5

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

4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 106159197) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID106159197
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCOCC(CCO)n1cn[nH]c1=O
InChIInChI=1S/C7H13N3O3/c1-13-4-6(2-3-11)10-5-8-9-7(10)12/h5-6,11H,2-4H2,1H3,(H,9,12)
InChIKeyOYZIFZLYAGYILR-UHFFFAOYSA-N
XLogP-0.86
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one
CID 156527757
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-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410754
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-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410807
4-(4-hydroxypentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410809

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one (CID 106159197) is 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one is COCC(CCO)n1cn[nH]c1=O.
What is the InChIKey of 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is OYZIFZLYAGYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-13-4-6(2-3-11)10-5-8-9-7(10)12/h5-6,11H,2-4H2,1H3,(H,9,12).
What are the key properties of 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one?
4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 187.20 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106159197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).