methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate

C21H15F2N3O2 — CID 11596011

IUPACmethyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)c1
InChIInChI=1S/C21H15F2N3O2/c1-28-21(27)16-4-2-3-15(10-16)20-25-24-19-8-5-13(12-26(19)20)9-14-6-7-17(22)11-18(14)23/h2-8,10-12H,9H2,1H3
InChIKeyAGFIWCZNCKNULN-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.05
Rot. Bonds4

About methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate

methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate (PubChem CID 11596011) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
PubChem CID11596011
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namemethyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)c1
InChIInChI=1S/C21H15F2N3O2/c1-28-21(27)16-4-2-3-15(10-16)20-25-24-19-8-5-13(12-26(19)20)9-14-6-7-17(22)11-18(14)23/h2-8,10-12H,9H2,1H3
InChIKeyAGFIWCZNCKNULN-UHFFFAOYSA-N
XLogP4.05
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
The IUPAC name of methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate (CID 11596011) is methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate is COC(=O)c1cccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)c1.
What is the InChIKey of methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
The InChIKey is AGFIWCZNCKNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c1-28-21(27)16-4-2-3-15(10-16)20-25-24-19-8-5-13(12-26(19)20)9-14-6-7-17(22)11-18(14)23/h2-8,10-12H,9H2,1H3.
What are the key properties of methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate has a molecular weight of 379.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 11596011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).