methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate

C23H20N4O4 — CID 156834092

IUPACmethyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-n2cc(-c3ccc(-c4cc(OC)ccc4OC)cc3)nn2)ccn1
InChIInChI=1S/C23H20N4O4/c1-29-18-8-9-22(30-2)19(13-18)15-4-6-16(7-5-15)21-14-27(26-25-21)17-10-11-24-20(12-17)23(28)31-3/h4-14H,1-3H3
InChIKeyLJMOYLLJOFPLDB-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate

methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate (PubChem CID 156834092) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate
PubChem CID156834092
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Namemethyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-n2cc(-c3ccc(-c4cc(OC)ccc4OC)cc3)nn2)ccn1
InChIInChI=1S/C23H20N4O4/c1-29-18-8-9-22(30-2)19(13-18)15-4-6-16(7-5-15)21-14-27(26-25-21)17-10-11-24-20(12-17)23(28)31-3/h4-14H,1-3H3
InChIKeyLJMOYLLJOFPLDB-UHFFFAOYSA-N
XLogP3.80
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate (CID 156834092) is methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate is COC(=O)c1cc(-n2cc(-c3ccc(-c4cc(OC)ccc4OC)cc3)nn2)ccn1.
What is the InChIKey of methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate?
The InChIKey is LJMOYLLJOFPLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-29-18-8-9-22(30-2)19(13-18)15-4-6-16(7-5-15)21-14-27(26-25-21)17-10-11-24-20(12-17)23(28)31-3/h4-14H,1-3H3.
What are the key properties of methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate?
methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 156834092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).