5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H17F3N6O2 — CID 156863700

IUPAC5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C20H17F3N6O2/c1-27-11-13(7-8-14(27)30)15-16(12-5-3-2-4-6-12)25-18(24)29-17(15)26-28(19(29)31)10-9-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,25)
InChIKeyZYLWHHXAXBEUCD-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.46
Rot. Bonds4

About 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863700) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863700
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C20H17F3N6O2/c1-27-11-13(7-8-14(27)30)15-16(12-5-3-2-4-6-12)25-18(24)29-17(15)26-28(19(29)31)10-9-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,25)
InChIKeyZYLWHHXAXBEUCD-UHFFFAOYSA-N
XLogP2.46
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863700) is 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)ccc1=O.
What is the InChIKey of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZYLWHHXAXBEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-27-11-13(7-8-14(27)30)15-16(12-5-3-2-4-6-12)25-18(24)29-17(15)26-28(19(29)31)10-9-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,25).
What are the key properties of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 430.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).