4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one

C8H15N3O — CID 134186188

IUPAC4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O/c1-6(2)8(3,4)11-5-9-10-7(11)12/h5-6H,1-4H3,(H,10,12)
InChIKeyTZCYZRTYRXRFSM-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.96
Rot. Bonds2

About 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one

4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 134186188) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID134186188
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O/c1-6(2)8(3,4)11-5-9-10-7(11)12/h5-6H,1-4H3,(H,10,12)
InChIKeyTZCYZRTYRXRFSM-UHFFFAOYSA-N
XLogP0.96
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3-dimethylbutan-2-yl)-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-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one (CID 134186188) is 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)C(C)(C)n1cn[nH]c1=O.
What is the InChIKey of 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is TZCYZRTYRXRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(2)8(3,4)11-5-9-10-7(11)12/h5-6H,1-4H3,(H,10,12).
What are the key properties of 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one?
4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 169.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134186188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).