4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one

C9H17N3O2 — CID 106253927

IUPAC4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
SMILESCCC(CC)(CO)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-3-9(4-2,6-13)5-12-7-10-11-8(12)14/h7,13H,3-6H2,1-2H3,(H,11,14)
InChIKeySLPQMADDSLDIJC-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.37
Rot. Bonds5

About 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one

4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one (PubChem CID 106253927) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
PubChem CID106253927
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
SMILESCCC(CC)(CO)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-3-9(4-2,6-13)5-12-7-10-11-8(12)14/h7,13H,3-6H2,1-2H3,(H,11,14)
InChIKeySLPQMADDSLDIJC-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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Related Compounds

4-[2-(2-hydroxyethyl)pentyl]-1H-1,2,4-triazol-5-one
CID 106116968
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-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106288758
4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353586
4-(4-hydroxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410793
4-(2-ethyl-4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410801
4-[[1-(hydroxymethyl)cyclopentyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410803
4-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one
CID 107410804
4-[[1-(hydroxymethyl)cyclopropyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410805
4-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410824

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one (CID 106253927) is 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one is CCC(CC)(CO)Cn1cn[nH]c1=O.
What is the InChIKey of 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SLPQMADDSLDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-9(4-2,6-13)5-12-7-10-11-8(12)14/h7,13H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one?
4-[2-ethyl-2-(hydroxymethyl)butyl]-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-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106253927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).