4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one

C7H13N3O — CID 171834162

IUPAC4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)Cn1cn[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-7(2,3)4-10-5-8-9-6(10)11/h5H,4H2,1-3H3,(H,9,11)
InChIKeyKGWFYKKJONKQMC-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.62
Rot. Bonds1

About 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one

4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 171834162) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID171834162
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)Cn1cn[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-7(2,3)4-10-5-8-9-6(10)11/h5H,4H2,1-3H3,(H,9,11)
InChIKeyKGWFYKKJONKQMC-UHFFFAOYSA-N
XLogP0.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-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 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one (CID 171834162) is 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one is CC(C)(C)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KGWFYKKJONKQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-7(2,3)4-10-5-8-9-6(10)11/h5H,4H2,1-3H3,(H,9,11).
What are the key properties of 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one?
4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 171834162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).