1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid

C14H15N3O4 — CID 82204359

IUPAC1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-2-4-11-12(14(20)21)15-16-17(11)8-9-5-3-6-10(7-9)13(18)19/h3,5-7H,2,4,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyOGYWLFAMRLZOCK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.68
Rot. Bonds6

About 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid

1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 82204359) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID82204359
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-2-4-11-12(14(20)21)15-16-17(11)8-9-5-3-6-10(7-9)13(18)19/h3,5-7H,2,4,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyOGYWLFAMRLZOCK-UHFFFAOYSA-N
XLogP1.68
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054399
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid (CID 82204359) is 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is OGYWLFAMRLZOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-4-11-12(14(20)21)15-16-17(11)8-9-5-3-6-10(7-9)13(18)19/h3,5-7H,2,4,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).