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

C6H11N3O2 — CID 107410748

IUPAC4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCCC(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-5(3-10)9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11)
InChIKeyCJAUBZTZASDUBT-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.49
Rot. Bonds3

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

4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410748) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410748
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCCC(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-5(3-10)9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11)
InChIKeyCJAUBZTZASDUBT-UHFFFAOYSA-N
XLogP-0.49
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 107410747
2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
CID 154451409
4-(4-hydroxy-1-methoxybutan-2-yl)-1H-1,2,4-triazol-5-one
CID 106159197
4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 106187138
4-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410746
4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410749
4-(2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410751
4-(1-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410754
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410756
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-(3-hydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 107410775

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one (CID 107410748) is 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one is CCC(CO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is CJAUBZTZASDUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-5(3-10)9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11).
What are the key properties of 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).