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

C8H15N3O3 — CID 106253674

IUPAC4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
SMILESCOCCC(C)(O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O3/c1-8(13,3-4-14-2)5-11-6-9-10-7(11)12/h6,13H,3-5H2,1-2H3,(H,10,12)
InChIKeyUFYUXBJFUXHNGF-UHFFFAOYSA-N
MW201.23 g/mol
LogP-0.64
Rot. Bonds5

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

4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one (PubChem CID 106253674) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
PubChem CID106253674
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
SMILESCOCCC(C)(O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O3/c1-8(13,3-4-14-2)5-11-6-9-10-7(11)12/h6,13H,3-5H2,1-2H3,(H,10,12)
InChIKeyUFYUXBJFUXHNGF-UHFFFAOYSA-N
XLogP-0.64
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 106103078
4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one
CID 106146069
4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106291207
4-(2-hydroxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410777
4-(2-ethyl-2-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410778
4-(4-hydroxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410793
4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one
CID 107410802
4-(2-hydroxy-3-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410814
4-(2-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
CID 107410829
4-(2-hydroxy-2,3-dimethylbutyl)-1H-1,2,4-triazol-5-one
CID 130601611

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one (CID 106253674) is 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one is COCCC(C)(O)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UFYUXBJFUXHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-8(13,3-4-14-2)5-11-6-9-10-7(11)12/h6,13H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one?
4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one has a molecular weight of 201.23 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106253674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).