(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C17H15F3N4O2 — CID 24615566

IUPAC(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCc1ccc(OC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C17H15F3N4O2/c1-9-4-6-12(7-5-9)26-14(25)8-13-10(2)21-16-22-15(17(18,19)20)23-24(16)11(13)3/h4-7H,8H2,1-3H3
InChIKeyZBLCXIMPLQNXTP-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.22
Rot. Bonds3

About (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 24615566) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID24615566
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCc1ccc(OC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C17H15F3N4O2/c1-9-4-6-12(7-5-9)26-14(25)8-13-10(2)21-16-22-15(17(18,19)20)23-24(16)11(13)3/h4-7H,8H2,1-3H3
InChIKeyZBLCXIMPLQNXTP-UHFFFAOYSA-N
XLogP3.22
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
2-(3-methylphenoxy)ethyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638574
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 16622258
N-benzyl-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-ethylacetamide
CID 18145012
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 16622619
N-(1-cyclopropylethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 18145140
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylmethoxyacetamide
CID 18146763
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-2-ylacetamide
CID 24615564
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-ethyl-N-(2-methylphenyl)acetamide
CID 47022174
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 42056481
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 30237729

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 24615566) is (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is Cc1ccc(OC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is ZBLCXIMPLQNXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-9-4-6-12(7-5-9)26-14(25)8-13-10(2)21-16-22-15(17(18,19)20)23-24(16)11(13)3/h4-7H,8H2,1-3H3.
What are the key properties of (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 364.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 24615566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).