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

C8H15N3O2 — CID 106353507

IUPAC4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C(CCO)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-6(2)7(3-4-12)11-5-9-10-8(11)13/h5-7,12H,3-4H2,1-2H3,(H,10,13)
InChIKeyVSYNFBXNMJUKEB-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.15
Rot. Bonds4

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

4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 106353507) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID106353507
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C(CCO)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-6(2)7(3-4-12)11-5-9-10-8(11)13/h5-7,12H,3-4H2,1-2H3,(H,10,13)
InChIKeyVSYNFBXNMJUKEB-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-hydroxyethyl)pentyl]-1H-1,2,4-triazol-5-one
CID 106116968
4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106159295
4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106172454
4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353586
4-[2-(hydroxymethyl)cyclopentyl]-1H-1,2,4-triazol-5-one
CID 106364677
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410756
4-(3-hydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 107410775
4-(4-hydroxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410793
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-(5-hydroxypentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410800
4-(2-ethyl-4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410801

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one (CID 106353507) is 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one is CC(C)C(CCO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is VSYNFBXNMJUKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-6(2)7(3-4-12)11-5-9-10-8(11)13/h5-7,12H,3-4H2,1-2H3,(H,10,13).
What are the key properties of 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106353507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).