6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H22N6O — CID 134439329

IUPAC6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1c(-c2cnn(C(C)(C)C)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C16H22N6O/c1-15(2,3)11-12(10-7-18-21(8-10)16(4,5)6)20-14-17-9-19-22(14)13(11)23/h7-9H,1-6H3,(H,17,19,20)
InChIKeyWQPIDJDAQWWQSE-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.33
Rot. Bonds1

About 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439329) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439329
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1c(-c2cnn(C(C)(C)C)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C16H22N6O/c1-15(2,3)11-12(10-7-18-21(8-10)16(4,5)6)20-14-17-9-19-22(14)13(11)23/h7-9H,1-6H3,(H,17,19,20)
InChIKeyWQPIDJDAQWWQSE-UHFFFAOYSA-N
XLogP2.33
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439329) is 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1c(-c2cnn(C(C)(C)C)c2)nc2nc[nH]n2c1=O.
What is the InChIKey of 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WQPIDJDAQWWQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-15(2,3)11-12(10-7-18-21(8-10)16(4,5)6)20-14-17-9-19-22(14)13(11)23/h7-9H,1-6H3,(H,17,19,20).
What are the key properties of 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 314.39 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(1-tert-butylpyrazol-4-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).