tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid

C44H40N8O6 — CID 67216166

IUPACtert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid
SMILESCOc1ccccc1Nc1nc2ccc(-c3cccc(C(=O)O)c3)cn2n1.COc1ccccc1Nc1nc2ccc(-c3cccc(C(=O)OC(C)(C)C)c3)cn2n1
InChIInChI=1S/C24H24N4O3.C20H16N4O3/c1-24(2,3)31-22(29)17-9-7-8-16(14-17)18-12-13-21-26-23(27-28(21)15-18)25-19-10-5-6-11-20(19)30-4;1-27-17-8-3-2-7-16(17)21-20-22-18-10-9-15(12-24(18)23-20)13-5-4-6-14(11-13)19(25)26/h5-15H,1-4H3,(H,25,27);2-12H,1H3,(H,21,23)(H,25,26)
InChIKeyQGWCQSRDLIUDRI-UHFFFAOYSA-N
MW776.85 g/mol
LogP8.95
Rot. Bonds10

About tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid

tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid (PubChem CID 67216166) has the molecular formula C44H40N8O6 and a molecular weight of 776.85 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid
PubChem CID67216166
Molecular FormulaC44H40N8O6
Molecular Weight776.85 g/mol
Exact Mass776.31
IUPAC Nametert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid
SMILESCOc1ccccc1Nc1nc2ccc(-c3cccc(C(=O)O)c3)cn2n1.COc1ccccc1Nc1nc2ccc(-c3cccc(C(=O)OC(C)(C)C)c3)cn2n1
InChIInChI=1S/C24H24N4O3.C20H16N4O3/c1-24(2,3)31-22(29)17-9-7-8-16(14-17)18-12-13-21-26-23(27-28(21)15-18)25-19-10-5-6-11-20(19)30-4;1-27-17-8-3-2-7-16(17)21-20-22-18-10-9-15(12-24(18)23-20)13-5-4-6-14(11-13)19(25)26/h5-15H,1-4H3,(H,25,27);2-12H,1H3,(H,21,23)(H,25,26)
InChIKeyQGWCQSRDLIUDRI-UHFFFAOYSA-N
XLogP8.95
TPSA166.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.85
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
The IUPAC name of tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid (CID 67216166) is tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid.
What is the SMILES notation for tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
The canonical SMILES for tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid is COc1ccccc1Nc1nc2ccc(-c3cccc(C(=O)O)c3)cn2n1.COc1ccccc1Nc1nc2ccc(-c3cccc(C(=O)OC(C)(C)C)c3)cn2n1.
What is the InChIKey of tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
The InChIKey is QGWCQSRDLIUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C20H16N4O3/c1-24(2,3)31-22(29)17-9-7-8-16(14-17)18-12-13-21-26-23(27-28(21)15-18)25-19-10-5-6-11-20(19)30-4;1-27-17-8-3-2-7-16(17)21-20-22-18-10-9-15(12-24(18)23-20)13-5-4-6-14(11-13)19(25)26/h5-15H,1-4H3,(H,25,27);2-12H,1H3,(H,21,23)(H,25,26).
What are the key properties of tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid has a molecular weight of 776.85 g/mol, XLogP of 8.95, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 67216166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).