4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid

C22H18N4O4 — CID 156834074

IUPAC4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESCOc1ccc(OC)c(-c2ccc(-n3cc(-c4ccnc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H18N4O4/c1-29-17-7-8-21(30-2)18(12-17)14-3-5-16(6-4-14)26-13-20(24-25-26)15-9-10-23-19(11-15)22(27)28/h3-13H,1-2H3,(H,27,28)
InChIKeyDWKVATVBRNWOOH-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.71
Rot. Bonds6

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

4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 156834074) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
PubChem CID156834074
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESCOc1ccc(OC)c(-c2ccc(-n3cc(-c4ccnc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H18N4O4/c1-29-17-7-8-21(30-2)18(12-17)14-3-5-16(6-4-14)26-13-20(24-25-26)15-9-10-23-19(11-15)22(27)28/h3-13H,1-2H3,(H,27,28)
InChIKeyDWKVATVBRNWOOH-UHFFFAOYSA-N
XLogP3.71
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid (CID 156834074) is 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid is COc1ccc(OC)c(-c2ccc(-n3cc(-c4ccnc(C(=O)O)c4)nn3)cc2)c1.
What is the InChIKey of 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is DWKVATVBRNWOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-29-17-7-8-21(30-2)18(12-17)14-3-5-16(6-4-14)26-13-20(24-25-26)15-9-10-23-19(11-15)22(27)28/h3-13H,1-2H3,(H,27,28).
What are the key properties of 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156834074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).