5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid

C11H17N3O4 — CID 82211959

IUPAC5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1CCCC(=O)O
InChIInChI=1S/C11H17N3O4/c1-2-3-5-8-10(11(17)18)12-13-14(8)7-4-6-9(15)16/h2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBWQVAEOXSRUMDI-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.18
Rot. Bonds8

About 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid

5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid (PubChem CID 82211959) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
PubChem CID82211959
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1CCCC(=O)O
InChIInChI=1S/C11H17N3O4/c1-2-3-5-8-10(11(17)18)12-13-14(8)7-4-6-9(15)16/h2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBWQVAEOXSRUMDI-UHFFFAOYSA-N
XLogP1.18
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-butyl-1-(3-carboxypropyl)triazole-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

5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid (CID 82211959) is 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid is CCCCc1c(C(=O)O)nnn1CCCC(=O)O.
What is the InChIKey of 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid?
The InChIKey is BWQVAEOXSRUMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-3-5-8-10(11(17)18)12-13-14(8)7-4-6-9(15)16/h2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid?
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).