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

C12H11N3O4 — CID 82207174

IUPAC5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O4/c1-2-15-11(10(12(16)17)13-14-15)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyNWMXSKKPLXGEOQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.39
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid (PubChem CID 82207174) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
PubChem CID82207174
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O4/c1-2-15-11(10(12(16)17)13-14-15)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyNWMXSKKPLXGEOQ-UHFFFAOYSA-N
XLogP1.39
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
CID 136995797
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643208
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208337
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid (CID 82207174) is 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid?
The InChIKey is NWMXSKKPLXGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-15-11(10(12(16)17)13-14-15)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.39, 3 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-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).