6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H9ClF3N5 — CID 69361884

IUPAC6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Cc2ccc(Cl)cc2)c(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C13H9ClF3N5/c14-8-3-1-7(2-4-8)5-9-10(13(15,16)17)21-12-19-6-20-22(12)11(9)18/h1-4,6H,5,18H2
InChIKeyJJPKWZYWQJJJGD-UHFFFAOYSA-N
MW327.70 g/mol
LogP2.97
Rot. Bonds2

About 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 69361884) has the molecular formula C13H9ClF3N5 and a molecular weight of 327.70 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID69361884
Molecular FormulaC13H9ClF3N5
Molecular Weight327.70 g/mol
Exact Mass327.05
IUPAC Name6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Cc2ccc(Cl)cc2)c(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C13H9ClF3N5/c14-8-3-1-7(2-4-8)5-9-10(13(15,16)17)21-12-19-6-20-22(12)11(9)18/h1-4,6H,5,18H2
InChIKeyJJPKWZYWQJJJGD-UHFFFAOYSA-N
XLogP2.97
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 69361884) is 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Nc1c(Cc2ccc(Cl)cc2)c(C(F)(F)F)nc2ncnn12.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JJPKWZYWQJJJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N5/c14-8-3-1-7(2-4-8)5-9-10(13(15,16)17)21-12-19-6-20-22(12)11(9)18/h1-4,6H,5,18H2.
What are the key properties of 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 327.70 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 69361884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).