5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid

C7H12N4O2 — CID 82376287

IUPAC5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCN(C)CCc1nc(C(=O)O)n[nH]1
InChIInChI=1S/C7H12N4O2/c1-11(2)4-3-5-8-6(7(12)13)10-9-5/h3-4H2,1-2H3,(H,12,13)(H,8,9,10)
InChIKeyKICWAMLLLXQAOO-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.39
Rot. Bonds4

About 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid

5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 82376287) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID82376287
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCN(C)CCc1nc(C(=O)O)n[nH]1
InChIInChI=1S/C7H12N4O2/c1-11(2)4-3-5-8-6(7(12)13)10-9-5/h3-4H2,1-2H3,(H,12,13)(H,8,9,10)
InChIKeyKICWAMLLLXQAOO-UHFFFAOYSA-N
XLogP-0.39
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid (CID 82376287) is 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid is CN(C)CCc1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is KICWAMLLLXQAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-11(2)4-3-5-8-6(7(12)13)10-9-5/h3-4H2,1-2H3,(H,12,13)(H,8,9,10).
What are the key properties of 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 184.20 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 82376287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).