3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid

C22H18N4O4 — CID 171057794

IUPAC3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)cc(-c2ccc(-n3cc(-c4cccnc4C(=O)O)nn3)cc2)c1
InChIInChI=1S/C22H18N4O4/c1-29-17-10-15(11-18(12-17)30-2)14-5-7-16(8-6-14)26-13-20(24-25-26)19-4-3-9-23-21(19)22(27)28/h3-13H,1-2H3,(H,27,28)
InChIKeyZCZFEFLSXGYLCV-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.71
Rot. Bonds6

About 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid

3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 171057794) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
PubChem CID171057794
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)cc(-c2ccc(-n3cc(-c4cccnc4C(=O)O)nn3)cc2)c1
InChIInChI=1S/C22H18N4O4/c1-29-17-10-15(11-18(12-17)30-2)14-5-7-16(8-6-14)26-13-20(24-25-26)19-4-3-9-23-21(19)22(27)28/h3-13H,1-2H3,(H,27,28)
InChIKeyZCZFEFLSXGYLCV-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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Related Compounds

3-[1-[4-(3,5-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834062
3-[4-[4-(2,6-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834093
3-[1-[4-(2,6-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834061
3-[1-[4-(2,4-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834064
3-[4-[4-(2,4-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834066
4-[1-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
CID 156834074
4-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
CID 156834077
3-[4-[4-(3,5-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834083
Methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate
CID 156834092
Ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187129
4-[1-[5-(2-Methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162647952
4-[1-[5-(4-Methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162651312

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid (CID 171057794) is 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid is COc1cc(OC)cc(-c2ccc(-n3cc(-c4cccnc4C(=O)O)nn3)cc2)c1.
What is the InChIKey of 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is ZCZFEFLSXGYLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-29-17-10-15(11-18(12-17)30-2)14-5-7-16(8-6-14)26-13-20(24-25-26)19-4-3-9-23-21(19)22(27)28/h3-13H,1-2H3,(H,27,28).
What are the key properties of 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
3-[1-[4-(3,5-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 3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171057794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).