1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C15H17N3O5 — CID 94946448

IUPAC1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cc2c(C(=O)O)nnn2CCCC(=O)O)cc1
InChIInChI=1S/C15H17N3O5/c1-23-11-6-4-10(5-7-11)9-12-14(15(21)22)16-17-18(12)8-2-3-13(19)20/h4-7H,2-3,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyQEQMTOYOEKDWCP-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.44
Rot. Bonds8

About 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 94946448) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID94946448
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cc2c(C(=O)O)nnn2CCCC(=O)O)cc1
InChIInChI=1S/C15H17N3O5/c1-23-11-6-4-10(5-7-11)9-12-14(15(21)22)16-17-18(12)8-2-3-13(19)20/h4-7H,2-3,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyQEQMTOYOEKDWCP-UHFFFAOYSA-N
XLogP1.44
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
[5-[(4-methoxyphenyl)methyl]-1-pentyltriazol-4-yl]methanamine
CID 82205856
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 94946448) is 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cc2c(C(=O)O)nnn2CCCC(=O)O)cc1.
What is the InChIKey of 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is QEQMTOYOEKDWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-23-11-6-4-10(5-7-11)9-12-14(15(21)22)16-17-18(12)8-2-3-13(19)20/h4-7H,2-3,8-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94946448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).