5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid

C14H15N3O4 — CID 82202358

IUPAC5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
SMILESCCC(C(=O)O)n1nnc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C14H15N3O4/c1-2-10(13(18)19)17-11(12(14(20)21)15-16-17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyNVOAOWYFVHDRDR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.60
Rot. Bonds6

About 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid

5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid (PubChem CID 82202358) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
PubChem CID82202358
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
SMILESCCC(C(=O)O)n1nnc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C14H15N3O4/c1-2-10(13(18)19)17-11(12(14(20)21)15-16-17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyNVOAOWYFVHDRDR-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645561
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid (CID 82202358) is 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid is CCC(C(=O)O)n1nnc(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid?
The InChIKey is NVOAOWYFVHDRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-10(13(18)19)17-11(12(14(20)21)15-16-17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid?
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).