6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C22H13F3N6O — CID 146522896

IUPAC6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2cncnc12
InChIInChI=1S/C22H13F3N6O/c1-13-5-7-18-19(17(13)8-6-14-10-28-31-12-26-11-27-21(14)31)32-30-20(18)29-16-4-2-3-15(9-16)22(23,24)25/h2-5,7,9-12H,1H3,(H,29,30)
InChIKeyQZLWTGDSCIBVAH-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.74
Rot. Bonds2

About 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522896) has the molecular formula C22H13F3N6O and a molecular weight of 434.38 g/mol. Its IUPAC name is 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146522896
Molecular FormulaC22H13F3N6O
Molecular Weight434.38 g/mol
Exact Mass434.11
IUPAC Name6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2cncnc12
InChIInChI=1S/C22H13F3N6O/c1-13-5-7-18-19(17(13)8-6-14-10-28-31-12-26-11-27-21(14)31)32-30-20(18)29-16-4-2-3-15(9-16)22(23,24)25/h2-5,7,9-12H,1H3,(H,29,30)
InChIKeyQZLWTGDSCIBVAH-UHFFFAOYSA-N
XLogP4.74
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522896) is 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2cncnc12.
What is the InChIKey of 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is QZLWTGDSCIBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N6O/c1-13-5-7-18-19(17(13)8-6-14-10-28-31-12-26-11-27-21(14)31)32-30-20(18)29-16-4-2-3-15(9-16)22(23,24)25/h2-5,7,9-12H,1H3,(H,29,30).
What are the key properties of 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 434.38 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).