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

C9H17N3O2 — CID 106353586

IUPAC4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(CCO)n1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,3)7(4-5-13)12-6-10-11-8(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14)
InChIKeyRWBKHTXHHHAGGB-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.54
Rot. Bonds3

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

4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 106353586) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID106353586
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(CCO)n1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,3)7(4-5-13)12-6-10-11-8(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14)
InChIKeyRWBKHTXHHHAGGB-UHFFFAOYSA-N
XLogP0.54
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one
CID 106146069
4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 106146244
4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106172454
4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
CID 106253927
4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353507
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410756
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-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one
CID 107410823
4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 107410828

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one (CID 106353586) is 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one is CC(C)(C)C(CCO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is RWBKHTXHHHAGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2,3)7(4-5-13)12-6-10-11-8(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14).
What are the key properties of 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106353586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).