2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H23FN6O — CID 52933220

IUPAC2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc(-c2cc(F)c(C)c(-c3ccn4c(=O)n(CC(C)(C)C)nc4c3)c2)n[nH]1
InChIInChI=1S/C21H23FN6O/c1-12-16(8-15(9-17(12)22)19-23-13(2)24-25-19)14-6-7-27-18(10-14)26-28(20(27)29)11-21(3,4)5/h6-10H,11H2,1-5H3,(H,23,24,25)
InChIKeyOOMOPLRCPXTVER-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.75
Rot. Bonds3

About 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 52933220) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID52933220
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc(-c2cc(F)c(C)c(-c3ccn4c(=O)n(CC(C)(C)C)nc4c3)c2)n[nH]1
InChIInChI=1S/C21H23FN6O/c1-12-16(8-15(9-17(12)22)19-23-13(2)24-25-19)14-6-7-27-18(10-14)26-28(20(27)29)11-21(3,4)5/h6-10H,11H2,1-5H3,(H,23,24,25)
InChIKeyOOMOPLRCPXTVER-UHFFFAOYSA-N
XLogP3.75
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 52933220) is 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1nc(-c2cc(F)c(C)c(-c3ccn4c(=O)n(CC(C)(C)C)nc4c3)c2)n[nH]1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is OOMOPLRCPXTVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-12-16(8-15(9-17(12)22)19-23-13(2)24-25-19)14-6-7-27-18(10-14)26-28(20(27)29)11-21(3,4)5/h6-10H,11H2,1-5H3,(H,23,24,25).
What are the key properties of 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 394.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 52933220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).