1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid

C7H12N4O2 — CID 29082720

IUPAC1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
SMILESCN(C)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C7H12N4O2/c1-10(2)3-4-11-5-6(7(12)13)8-9-11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeySKYLJQFZVSJJJX-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.46
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid

1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 29082720) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID29082720
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
SMILESCN(C)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C7H12N4O2/c1-10(2)3-4-11-5-6(7(12)13)8-9-11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeySKYLJQFZVSJJJX-UHFFFAOYSA-N
XLogP-0.46
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid (CID 29082720) is 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid is CN(C)CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is SKYLJQFZVSJJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-10(2)3-4-11-5-6(7(12)13)8-9-11/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 184.20 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).