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

C20H13F2N3O2 — CID 11703327

IUPAC4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C20H13F2N3O2/c21-16-7-6-15(17(22)10-16)9-12-1-8-18-23-24-19(25(18)11-12)13-2-4-14(5-3-13)20(26)27/h1-8,10-11H,9H2,(H,26,27)
InChIKeyNUFGSMMBYKSSTF-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.96
Rot. Bonds4

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

4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid (PubChem CID 11703327) has the molecular formula C20H13F2N3O2 and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
PubChem CID11703327
Molecular FormulaC20H13F2N3O2
Molecular Weight365.34 g/mol
Exact Mass365.10
IUPAC Name4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C20H13F2N3O2/c21-16-7-6-15(17(22)10-16)9-12-1-8-18-23-24-19(25(18)11-12)13-2-4-14(5-3-13)20(26)27/h1-8,10-11H,9H2,(H,26,27)
InChIKeyNUFGSMMBYKSSTF-UHFFFAOYSA-N
XLogP3.96
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid (CID 11703327) is 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)cc1.
What is the InChIKey of 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
The InChIKey is NUFGSMMBYKSSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2/c21-16-7-6-15(17(22)10-16)9-12-1-8-18-23-24-19(25(18)11-12)13-2-4-14(5-3-13)20(26)27/h1-8,10-11H,9H2,(H,26,27).
What are the key properties of 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid has a molecular weight of 365.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 11703327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).