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

C9H17N3O2 — CID 106146244

IUPAC4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CCCO)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,4-3-5-13)6-12-7-10-11-8(12)14/h7,13H,3-6H2,1-2H3,(H,11,14)
InChIKeyIVTZSJBJDYWJTG-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.37
Rot. Bonds5

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

4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one (PubChem CID 106146244) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
PubChem CID106146244
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CCCO)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,4-3-5-13)6-12-7-10-11-8(12)14/h7,13H,3-6H2,1-2H3,(H,11,14)
InChIKeyIVTZSJBJDYWJTG-UHFFFAOYSA-N
XLogP0.37
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one (CID 106146244) is 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one is CC(C)(CCCO)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IVTZSJBJDYWJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2,4-3-5-13)6-12-7-10-11-8(12)14/h7,13H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one?
4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106146244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).