5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one

C9H17N3O — CID 22091022

IUPAC5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCCCc1nn(C)c(=O)n1CC
InChIInChI=1S/C9H17N3O/c1-4-6-7-8-10-11(3)9(13)12(8)5-2/h4-7H2,1-3H3
InChIKeyHYRAOYACHSJJMM-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds4

About 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 22091022) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID22091022
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCCCc1nn(C)c(=O)n1CC
InChIInChI=1S/C9H17N3O/c1-4-6-7-8-10-11(3)9(13)12(8)5-2/h4-7H2,1-3H3
InChIKeyHYRAOYACHSJJMM-UHFFFAOYSA-N
XLogP0.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 22091022) is 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCCCc1nn(C)c(=O)n1CC.
What is the InChIKey of 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is HYRAOYACHSJJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-6-7-8-10-11(3)9(13)12(8)5-2/h4-7H2,1-3H3.
What are the key properties of 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22091022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).