7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C23H15F3N6S — CID 11363256

IUPAC7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccccc2)n2nc(Nc3ccc(Sc4ccncc4)cc3)nc2n1
InChIInChI=1S/C23H15F3N6S/c24-23(25,26)20-14-19(15-4-2-1-3-5-15)32-22(29-20)30-21(31-32)28-16-6-8-17(9-7-16)33-18-10-12-27-13-11-18/h1-14H,(H,28,31)
InChIKeyQBAXKHAGBWMSLH-UHFFFAOYSA-N
MW464.48 g/mol
LogP6.10
Rot. Bonds5

About 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 11363256) has the molecular formula C23H15F3N6S and a molecular weight of 464.48 g/mol. Its IUPAC name is 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID11363256
Molecular FormulaC23H15F3N6S
Molecular Weight464.48 g/mol
Exact Mass464.10
IUPAC Name7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccccc2)n2nc(Nc3ccc(Sc4ccncc4)cc3)nc2n1
InChIInChI=1S/C23H15F3N6S/c24-23(25,26)20-14-19(15-4-2-1-3-5-15)32-22(29-20)30-21(31-32)28-16-6-8-17(9-7-16)33-18-10-12-27-13-11-18/h1-14H,(H,28,31)
InChIKeyQBAXKHAGBWMSLH-UHFFFAOYSA-N
XLogP6.10
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 11363256) is 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is FC(F)(F)c1cc(-c2ccccc2)n2nc(Nc3ccc(Sc4ccncc4)cc3)nc2n1.
What is the InChIKey of 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is QBAXKHAGBWMSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6S/c24-23(25,26)20-14-19(15-4-2-1-3-5-15)32-22(29-20)30-21(31-32)28-16-6-8-17(9-7-16)33-18-10-12-27-13-11-18/h1-14H,(H,28,31).
What are the key properties of 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 464.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 11363256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).