2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid

C8H11N3O4 — CID 82222614

IUPAC2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
SMILESCCOC(=O)c1nnn(CC(=O)O)c1C
InChIInChI=1S/C8H11N3O4/c1-3-15-8(14)7-5(2)11(10-9-7)4-6(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyMWGFVZXNRZZBBG-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.15
Rot. Bonds4

About 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid

2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid (PubChem CID 82222614) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
PubChem CID82222614
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
SMILESCCOC(=O)c1nnn(CC(=O)O)c1C
InChIInChI=1S/C8H11N3O4/c1-3-15-8(14)7-5(2)11(10-9-7)4-6(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyMWGFVZXNRZZBBG-UHFFFAOYSA-N
XLogP-0.15
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202576
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
ethyl 1-[(1-hydroxycyclopentyl)methyl]-5-methyltriazole-4-carboxylate
CID 103104950
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 5-methyl-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]triazole-4-carboxylate
CID 103105117
ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103104813
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053702

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid?
The IUPAC name of 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid (CID 82222614) is 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid is CCOC(=O)c1nnn(CC(=O)O)c1C.
What is the InChIKey of 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid?
The InChIKey is MWGFVZXNRZZBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-15-8(14)7-5(2)11(10-9-7)4-6(12)13/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid?
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid has a molecular weight of 213.19 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid is sourced from PubChem (CID 82222614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).