2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H13F3N6O2 — CID 58878235

IUPAC2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(NCc3ccc(Oc4ccncc4)cc3)[nH]n12
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)14-9-15(28)27-17(24-14)25-16(26-27)23-10-11-1-3-12(4-2-11)29-13-5-7-22-8-6-13/h1-9H,10H2,(H2,23,24,25,26)
InChIKeyQCWDIBHJQHSCKL-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.24
Rot. Bonds5

About 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58878235) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58878235
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(NCc3ccc(Oc4ccncc4)cc3)[nH]n12
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)14-9-15(28)27-17(24-14)25-16(26-27)23-10-11-1-3-12(4-2-11)29-13-5-7-22-8-6-13/h1-9H,10H2,(H2,23,24,25,26)
InChIKeyQCWDIBHJQHSCKL-UHFFFAOYSA-N
XLogP3.24
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58878235) is 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)nc2nc(NCc3ccc(Oc4ccncc4)cc3)[nH]n12.
What is the InChIKey of 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QCWDIBHJQHSCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-18(20,21)14-9-15(28)27-17(24-14)25-16(26-27)23-10-11-1-3-12(4-2-11)29-13-5-7-22-8-6-13/h1-9H,10H2,(H2,23,24,25,26).
What are the key properties of 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 402.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-4-yloxyphenyl)methylamino]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58878235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).