5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H17F3N4O — CID 6485735

IUPAC5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H17F3N4O/c1-9(2)12-6-4-11(5-7-12)8-13-10(3)21-16-22-15(17(18,19)20)23-24(16)14(13)25/h4-7,9H,8H2,1-3H3,(H,21,22,23)
InChIKeyHSWDPZZGBJJEMY-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.46
Rot. Bonds3

About 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 6485735) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID6485735
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H17F3N4O/c1-9(2)12-6-4-11(5-7-12)8-13-10(3)21-16-22-15(17(18,19)20)23-24(16)14(13)25/h4-7,9H,8H2,1-3H3,(H,21,22,23)
InChIKeyHSWDPZZGBJJEMY-UHFFFAOYSA-N
XLogP3.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-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 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 6485735) is 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1Cc1ccc(C(C)C)cc1.
What is the InChIKey of 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HSWDPZZGBJJEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-9(2)12-6-4-11(5-7-12)8-13-10(3)21-16-22-15(17(18,19)20)23-24(16)14(13)25/h4-7,9H,8H2,1-3H3,(H,21,22,23).
What are the key properties of 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 350.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 6485735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).