5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C23H18F3N7S — CID 164616807

IUPAC5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3ccc(C(F)(F)F)cc3)nc2n1
InChIInChI=1S/C23H18F3N7S/c1-14-11-20(28-19-12-18(30-31-19)16-5-3-2-4-6-16)33-21(27-14)29-22(32-33)34-13-15-7-9-17(10-8-15)23(24,25)26/h2-12H,13H2,1H3,(H2,28,30,31)
InChIKeyZFJVGCZSEQSZPF-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.88
Rot. Bonds6

About 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164616807) has the molecular formula C23H18F3N7S and a molecular weight of 481.51 g/mol. Its IUPAC name is 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164616807
Molecular FormulaC23H18F3N7S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC Name5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3ccc(C(F)(F)F)cc3)nc2n1
InChIInChI=1S/C23H18F3N7S/c1-14-11-20(28-19-12-18(30-31-19)16-5-3-2-4-6-16)33-21(27-14)29-22(32-33)34-13-15-7-9-17(10-8-15)23(24,25)26/h2-12H,13H2,1H3,(H2,28,30,31)
InChIKeyZFJVGCZSEQSZPF-UHFFFAOYSA-N
XLogP5.88
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164616807) is 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3ccc(C(F)(F)F)cc3)nc2n1.
What is the InChIKey of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZFJVGCZSEQSZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7S/c1-14-11-20(28-19-12-18(30-31-19)16-5-3-2-4-6-16)33-21(27-14)29-22(32-33)34-13-15-7-9-17(10-8-15)23(24,25)26/h2-12H,13H2,1H3,(H2,28,30,31).
What are the key properties of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 481.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164616807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).