7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C23H17F3N6O — CID 66628235

IUPAC7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOCc1nc2n(n1)C(c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N6O/c1-14-19(12-28)21(16-8-6-15(11-27)7-9-16)32-22(29-20(30-32)13-33-2)31(14)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,13H2,1-2H3
InChIKeyBALXXRHMBVXFOG-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.85
Rot. Bonds4

About 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 66628235) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID66628235
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOCc1nc2n(n1)C(c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N6O/c1-14-19(12-28)21(16-8-6-15(11-27)7-9-16)32-22(29-20(30-32)13-33-2)31(14)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,13H2,1-2H3
InChIKeyBALXXRHMBVXFOG-UHFFFAOYSA-N
XLogP4.85
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 66628235) is 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is COCc1nc2n(n1)C(c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is BALXXRHMBVXFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-14-19(12-28)21(16-8-6-15(11-27)7-9-16)32-22(29-20(30-32)13-33-2)31(14)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,13H2,1-2H3.
What are the key properties of 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 450.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-2-(methoxymethyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 66628235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).