1-ethyltriazole-4,5-dicarboxylic acid

C6H7N3O4 — CID 657778

IUPAC1-ethyltriazole-4,5-dicarboxylic acid
SMILESCCn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-2-9-4(6(12)13)3(5(10)11)7-8-9/h2H2,1H3,(H,10,11)(H,12,13)
InChIKeyWLGUNSSJWJBRJH-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.31
Rot. Bonds3

About 1-ethyltriazole-4,5-dicarboxylic acid

1-ethyltriazole-4,5-dicarboxylic acid (PubChem CID 657778) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 1-ethyltriazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyltriazole-4,5-dicarboxylic acid
PubChem CID657778
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name1-ethyltriazole-4,5-dicarboxylic acid
SMILESCCn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-2-9-4(6(12)13)3(5(10)11)7-8-9/h2H2,1H3,(H,10,11)(H,12,13)
InChIKeyWLGUNSSJWJBRJH-UHFFFAOYSA-N
XLogP-0.31
TPSA105.31 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 ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyltriazole-4,5-dicarboxylic acid?
The IUPAC name of 1-ethyltriazole-4,5-dicarboxylic acid (CID 657778) is 1-ethyltriazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-ethyltriazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-ethyltriazole-4,5-dicarboxylic acid is CCn1nnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-ethyltriazole-4,5-dicarboxylic acid?
The InChIKey is WLGUNSSJWJBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-9-4(6(12)13)3(5(10)11)7-8-9/h2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-ethyltriazole-4,5-dicarboxylic acid?
1-ethyltriazole-4,5-dicarboxylic acid has a molecular weight of 185.14 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyltriazole-4,5-dicarboxylic acid is sourced from PubChem (CID 657778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).