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

C8H15N3O2 — CID 106172454

IUPAC4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCC(C)(CCO)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-3-8(2,4-5-12)11-6-9-10-7(11)13/h6,12H,3-5H2,1-2H3,(H,10,13)
InChIKeyHORAREJJXOOBID-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.08
Rot. Bonds4

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

4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 106172454) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID106172454
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCC(C)(CCO)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-3-8(2,4-5-12)11-6-9-10-7(11)13/h6,12H,3-5H2,1-2H3,(H,10,13)
InChIKeyHORAREJJXOOBID-UHFFFAOYSA-N
XLogP0.08
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
CID 106253927
4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
CID 106299510
4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353507
4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353586
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-(2-ethyl-4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410801
4-(4-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410807
4-(4-hydroxy-3-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410812
4-(1-hydroxypentan-3-yl)-1H-1,2,4-triazol-5-one
CID 107410815
4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410818
4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one
CID 107410821

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one (CID 106172454) is 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one is CCC(C)(CCO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is HORAREJJXOOBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-3-8(2,4-5-12)11-6-9-10-7(11)13/h6,12H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106172454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).