5-ethoxycarbonyl-2H-triazole-4-carboxylic acid

C6H7N3O4 — CID 12998518

IUPAC5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
SMILESCCOC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-2-13-6(12)4-3(5(10)11)7-9-8-4/h2H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyDTGPWMCHGMMMJV-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.32
Rot. Bonds3

About 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid

5-ethoxycarbonyl-2H-triazole-4-carboxylic acid (PubChem CID 12998518) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
PubChem CID12998518
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
SMILESCCOC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-2-13-6(12)4-3(5(10)11)7-9-8-4/h2H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyDTGPWMCHGMMMJV-UHFFFAOYSA-N
XLogP-0.32
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
CID 165462436
ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate
CID 165466422
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate
CID 12937514

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid (CID 12998518) is 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid is CCOC(=O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid?
The InChIKey is DTGPWMCHGMMMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-13-6(12)4-3(5(10)11)7-9-8-4/h2H2,1H3,(H,10,11)(H,7,8,9).
What are the key properties of 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid?
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid has a molecular weight of 185.14 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 12998518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).