1-heptyl-5-propyltriazole-4-carboxylic acid

C13H23N3O2 — CID 62055253

IUPAC1-heptyl-5-propyltriazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1CCC
InChIInChI=1S/C13H23N3O2/c1-3-5-6-7-8-10-16-11(9-4-2)12(13(17)18)14-15-16/h3-10H2,1-2H3,(H,17,18)
InChIKeyQFPMREGNTLQVIO-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.90
Rot. Bonds9

About 1-heptyl-5-propyltriazole-4-carboxylic acid

1-heptyl-5-propyltriazole-4-carboxylic acid (PubChem CID 62055253) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-heptyl-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-5-propyltriazole-4-carboxylic acid
PubChem CID62055253
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-heptyl-5-propyltriazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1CCC
InChIInChI=1S/C13H23N3O2/c1-3-5-6-7-8-10-16-11(9-4-2)12(13(17)18)14-15-16/h3-10H2,1-2H3,(H,17,18)
InChIKeyQFPMREGNTLQVIO-UHFFFAOYSA-N
XLogP2.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-heptyl-5-propyltriazole-4-carboxylic acid (CID 62055253) is 1-heptyl-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-heptyl-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-heptyl-5-propyltriazole-4-carboxylic acid is CCCCCCCn1nnc(C(=O)O)c1CCC.
What is the InChIKey of 1-heptyl-5-propyltriazole-4-carboxylic acid?
The InChIKey is QFPMREGNTLQVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-5-6-7-8-10-16-11(9-4-2)12(13(17)18)14-15-16/h3-10H2,1-2H3,(H,17,18).
What are the key properties of 1-heptyl-5-propyltriazole-4-carboxylic acid?
1-heptyl-5-propyltriazole-4-carboxylic acid has a molecular weight of 253.35 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).