5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C10H19N3O — CID 59305270

IUPAC5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C(C)(C)C)nn(C)c1=O
InChIInChI=1S/C10H19N3O/c1-7(2)13-8(10(3,4)5)11-12(6)9(13)14/h7H,1-6H3
InChIKeyXUNMCPJNEQXHFR-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.46
Rot. Bonds1

About 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 59305270) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID59305270
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C(C)(C)C)nn(C)c1=O
InChIInChI=1S/C10H19N3O/c1-7(2)13-8(10(3,4)5)11-12(6)9(13)14/h7H,1-6H3
InChIKeyXUNMCPJNEQXHFR-UHFFFAOYSA-N
XLogP1.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 59305270) is 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C(C)(C)C)nn(C)c1=O.
What is the InChIKey of 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is XUNMCPJNEQXHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-7(2)13-8(10(3,4)5)11-12(6)9(13)14/h7H,1-6H3.
What are the key properties of 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 59305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).