4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one

C9H17N3O2 — CID 106288758

IUPAC4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
SMILESCCC(CC)C(O)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-3-7(4-2)8(13)5-12-6-10-11-9(12)14/h6-8,13H,3-5H2,1-2H3,(H,11,14)
InChIKeyYOWVRHDHBCUOQH-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.37
Rot. Bonds5

About 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one

4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one (PubChem CID 106288758) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
PubChem CID106288758
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
SMILESCCC(CC)C(O)Cn1cn[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-3-7(4-2)8(13)5-12-6-10-11-9(12)14/h6-8,13H,3-5H2,1-2H3,(H,11,14)
InChIKeyYOWVRHDHBCUOQH-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

2-(2-Hydroxy-3-methylpentyl)-4-methyl-1,2,4-triazol-3-one
CID 81948807
4-[2-(2-hydroxyethyl)pentyl]-1H-1,2,4-triazol-5-one
CID 106116968
4-(4-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106131468
4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106159295
4-[2-ethyl-2-(hydroxymethyl)butyl]-1H-1,2,4-triazol-5-one
CID 106253927
4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106291207
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410756
4-[3-(hydroxymethyl)pentan-3-yl]-1H-1,2,4-triazol-5-one
CID 107410762
4-(2-cyclopropyl-2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 107410768
4-(2-ethyl-2-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410778
4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410792
4-(2-hydroxy-2,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 107410794

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one (CID 106288758) is 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one is CCC(CC)C(O)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YOWVRHDHBCUOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-7(4-2)8(13)5-12-6-10-11-9(12)14/h6-8,13H,3-5H2,1-2H3,(H,11,14).
What are the key properties of 4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one?
4-(3-ethyl-2-hydroxypentyl)-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-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106288758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).