butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H15F3N4O2 — CID 171983329

IUPACbutyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H15F3N4O2/c1-2-3-9-26-15(25)14-22-16-21-12(11-7-5-4-6-8-11)10-13(17(18,19)20)24(16)23-14/h4-8,10H,2-3,9H2,1H3
InChIKeyVKAVMYQWVMXJQF-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.77
Rot. Bonds5

About butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 171983329) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID171983329
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Namebutyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H15F3N4O2/c1-2-3-9-26-15(25)14-22-16-21-12(11-7-5-4-6-8-11)10-13(17(18,19)20)24(16)23-14/h4-8,10H,2-3,9H2,1H3
InChIKeyVKAVMYQWVMXJQF-UHFFFAOYSA-N
XLogP3.77
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 171983329) is butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCCCOC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VKAVMYQWVMXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-2-3-9-26-15(25)14-22-16-21-12(11-7-5-4-6-8-11)10-13(17(18,19)20)24(16)23-14/h4-8,10H,2-3,9H2,1H3.
What are the key properties of butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 364.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 171983329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).