5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid

C8H13N3O3 — CID 82204864

IUPAC5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1COC
InChIInChI=1S/C8H13N3O3/c1-3-4-11-6(5-14-2)7(8(12)13)9-10-11/h3-5H2,1-2H3,(H,12,13)
InChIKeyMABQFQRLGYFXID-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.53
Rot. Bonds5

About 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid

5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid (PubChem CID 82204864) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
PubChem CID82204864
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1COC
InChIInChI=1S/C8H13N3O3/c1-3-4-11-6(5-14-2)7(8(12)13)9-10-11/h3-5H2,1-2H3,(H,12,13)
InChIKeyMABQFQRLGYFXID-UHFFFAOYSA-N
XLogP0.53
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202408
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid (CID 82204864) is 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1COC.
What is the InChIKey of 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is MABQFQRLGYFXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-3-4-11-6(5-14-2)7(8(12)13)9-10-11/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid?
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).