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

C14H9F3N6 — CID 25263433

IUPAC4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)n2ncnc2n1
InChIInChI=1S/C14H9F3N6/c1-8-4-12(23-13(21-8)19-7-20-23)22-10-3-2-9(6-18)11(5-10)14(15,16)17/h2-5,7,22H,1H3
InChIKeyMHXBLGVXWZIAGG-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.07
Rot. Bonds2

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

4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 25263433) has the molecular formula C14H9F3N6 and a molecular weight of 318.26 g/mol. Its IUPAC name is 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID25263433
Molecular FormulaC14H9F3N6
Molecular Weight318.26 g/mol
Exact Mass318.08
IUPAC Name4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)n2ncnc2n1
InChIInChI=1S/C14H9F3N6/c1-8-4-12(23-13(21-8)19-7-20-23)22-10-3-2-9(6-18)11(5-10)14(15,16)17/h2-5,7,22H,1H3
InChIKeyMHXBLGVXWZIAGG-UHFFFAOYSA-N
XLogP3.07
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 25263433) is 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile is Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)n2ncnc2n1.
What is the InChIKey of 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MHXBLGVXWZIAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6/c1-8-4-12(23-13(21-8)19-7-20-23)22-10-3-2-9(6-18)11(5-10)14(15,16)17/h2-5,7,22H,1H3.
What are the key properties of 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 318.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25263433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).