1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid

C19H19N3O6 — CID 73333195

IUPAC1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H19N3O6/c1-25-13-7-5-12(6-8-13)22-17(16(19(23)24)20-21-22)11-9-14(26-2)18(28-4)15(10-11)27-3/h5-10H,1-4H3,(H,23,24)
InChIKeyOXFHSVYQNFVGTK-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.67
Rot. Bonds7

About 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid

1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid (PubChem CID 73333195) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid
PubChem CID73333195
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H19N3O6/c1-25-13-7-5-12(6-8-13)22-17(16(19(23)24)20-21-22)11-9-14(26-2)18(28-4)15(10-11)27-3/h5-10H,1-4H3,(H,23,24)
InChIKeyOXFHSVYQNFVGTK-UHFFFAOYSA-N
XLogP2.67
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid (CID 73333195) is 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid is COc1ccc(-n2nnc(C(=O)O)c2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is OXFHSVYQNFVGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-25-13-7-5-12(6-8-13)22-17(16(19(23)24)20-21-22)11-9-14(26-2)18(28-4)15(10-11)27-3/h5-10H,1-4H3,(H,23,24).
What are the key properties of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid?
1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 73333195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).