1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid

C13H13N3O5 — CID 102643208

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O5/c1-19-6-9-12(13(17)18)14-15-16(9)5-8-2-3-10-11(4-8)21-7-20-10/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyCWIYSTHGQODFIR-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.90
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643208) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643208
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O5/c1-19-6-9-12(13(17)18)14-15-16(9)5-8-2-3-10-11(4-8)21-7-20-10/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyCWIYSTHGQODFIR-UHFFFAOYSA-N
XLogP0.90
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643390
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
5-(methoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643311
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
CID 102643203
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643208) is 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is CWIYSTHGQODFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-19-6-9-12(13(17)18)14-15-16(9)5-8-2-3-10-11(4-8)21-7-20-10/h2-4H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).