2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one

C10H19N3O — CID 59356726

IUPAC2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1cnn(CCC(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O/c1-5-12-8-11-13(9(12)14)7-6-10(2,3)4/h8H,5-7H2,1-4H3
InChIKeySOWTVGAKBAYZAQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.50
Rot. Bonds3

About 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one

2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one (PubChem CID 59356726) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one
PubChem CID59356726
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1cnn(CCC(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O/c1-5-12-8-11-13(9(12)14)7-6-10(2,3)4/h8H,5-7H2,1-4H3
InChIKeySOWTVGAKBAYZAQ-UHFFFAOYSA-N
XLogP1.50
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one (CID 59356726) is 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one is CCn1cnn(CCC(C)(C)C)c1=O.
What is the InChIKey of 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is SOWTVGAKBAYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-5-12-8-11-13(9(12)14)7-6-10(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one?
2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59356726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).