5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid

C17H15N3O3 — CID 94940493

IUPAC5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-n2nnc(C(=O)O)c2Cc2ccccc2)c1
InChIInChI=1S/C17H15N3O3/c1-23-14-9-5-8-13(11-14)20-15(16(17(21)22)18-19-20)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyIJLKWHQPGPKVJG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.56
Rot. Bonds5

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

5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 94940493) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID94940493
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-n2nnc(C(=O)O)c2Cc2ccccc2)c1
InChIInChI=1S/C17H15N3O3/c1-23-14-9-5-8-13(11-14)20-15(16(17(21)22)18-19-20)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyIJLKWHQPGPKVJG-UHFFFAOYSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1-[5-ethyl-1-(3-methoxyphenyl)triazol-4-yl]propan-1-one
CID 107431322
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
5-ethyl-N-(3-methoxyphenyl)-1-phenyltriazole-4-carboxamide
CID 15944215
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
[1-(3-methoxyphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 94937701
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 94940493) is 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-n2nnc(C(=O)O)c2Cc2ccccc2)c1.
What is the InChIKey of 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is IJLKWHQPGPKVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-14-9-5-8-13(11-14)20-15(16(17(21)22)18-19-20)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,21,22).
What are the key properties of 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid?
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).