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

C9H17N3O2 — CID 107410828

IUPAC4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)CC(O)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,3)4-7(13)5-12-6-10-11-8(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14)
InChIKeyWYIIEBIWMSDZNO-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.37
Rot. Bonds3

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

4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410828) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
PubChem CID107410828
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)CC(O)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,3)4-7(13)5-12-6-10-11-8(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14)
InChIKeyWYIIEBIWMSDZNO-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
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-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
CID 106253927
4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106288758
4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106291207
4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353586
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410756
4-(2-cyclopropyl-2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 107410768
4-(2-hydroxy-2,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 107410794
4-(2-hydroxy-3-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410814
4-(2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 107410816
4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one
CID 107410823

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one (CID 107410828) is 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one is CC(C)(C)CC(O)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WYIIEBIWMSDZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2,3)4-7(13)5-12-6-10-11-8(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14).
What are the key properties of 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one?
4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).