5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid

C13H13N3O4 — CID 82204853

IUPAC5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O4/c1-2-5-16-12(11(13(17)18)14-15-16)8-3-4-9-10(6-8)20-7-19-9/h3-4,6H,2,5,7H2,1H3,(H,17,18)
InChIKeyDKOHYEMWMZRUBY-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.78
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid

5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid (PubChem CID 82204853) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
PubChem CID82204853
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O4/c1-2-5-16-12(11(13(17)18)14-15-16)8-3-4-9-10(6-8)20-7-19-9/h3-4,6H,2,5,7H2,1H3,(H,17,18)
InChIKeyDKOHYEMWMZRUBY-UHFFFAOYSA-N
XLogP1.78
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643208
5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208337
5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
CID 94943882
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
CID 53051729
5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211990

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid (CID 82204853) is 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is DKOHYEMWMZRUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-5-16-12(11(13(17)18)14-15-16)8-3-4-9-10(6-8)20-7-19-9/h3-4,6H,2,5,7H2,1H3,(H,17,18).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).