1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid

C9H14N4O3 — CID 56875367

IUPAC1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(CC)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H14N4O3/c1-3-12(4-2)8(14)6-13-5-7(9(15)16)10-11-13/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyAQDLJFYNXSBYHR-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.16
Rot. Bonds5

About 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 56875367) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID56875367
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(CC)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H14N4O3/c1-3-12(4-2)8(14)6-13-5-7(9(15)16)10-11-13/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyAQDLJFYNXSBYHR-UHFFFAOYSA-N
XLogP-0.16
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 56875367) is 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid is CCN(CC)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is AQDLJFYNXSBYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-12(4-2)8(14)6-13-5-7(9(15)16)10-11-13/h5H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 226.24 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56875367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).