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5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C20H17F3N6O — CID 156821340

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3nc(CCC(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C20H17F3N6O/c1-28-11-13(7-8-15(28)30)16-17(12-5-3-2-4-6-12)26-19(24)29-18(16)25-14(27-29)9-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,26)
InChIKeyWGLVLUUOKOLBCY-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.23
Rot. Bonds4

About 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 156821340) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
PubChem CID156821340
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3nc(CCC(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C20H17F3N6O/c1-28-11-13(7-8-15(28)30)16-17(12-5-3-2-4-6-12)26-19(24)29-18(16)25-14(27-29)9-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,26)
InChIKeyWGLVLUUOKOLBCY-UHFFFAOYSA-N
XLogP3.23
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 156821340) is 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc(CCC(F)(F)F)nc23)ccc1=O.
What is the InChIKey of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The InChIKey is WGLVLUUOKOLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-28-11-13(7-8-15(28)30)16-17(12-5-3-2-4-6-12)26-19(24)29-18(16)25-14(27-29)9-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,26).
What are the key properties of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 414.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 156821340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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