5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile

C15H11F3N6O — CID 139369692

IUPAC5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(OC(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H11F3N6O/c1-8-11(13(20)24-14(23-8)21-7-22-24)5-9-2-3-12(10(4-9)6-19)25-15(16,17)18/h2-4,7H,5,20H2,1H3
InChIKeyDBQOQSOYBLSIHK-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.38
Rot. Bonds3

About 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile

5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 139369692) has the molecular formula C15H11F3N6O and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile
PubChem CID139369692
Molecular FormulaC15H11F3N6O
Molecular Weight348.29 g/mol
Exact Mass348.09
IUPAC Name5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(OC(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H11F3N6O/c1-8-11(13(20)24-14(23-8)21-7-22-24)5-9-2-3-12(10(4-9)6-19)25-15(16,17)18/h2-4,7H,5,20H2,1H3
InChIKeyDBQOQSOYBLSIHK-UHFFFAOYSA-N
XLogP2.38
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile (CID 139369692) is 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile is Cc1nc2ncnn2c(N)c1Cc1ccc(OC(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is DBQOQSOYBLSIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O/c1-8-11(13(20)24-14(23-8)21-7-22-24)5-9-2-3-12(10(4-9)6-19)25-15(16,17)18/h2-4,7H,5,20H2,1H3.
What are the key properties of 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 348.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 139369692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).