5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid

C6H8N4O3 — CID 117213998

IUPAC5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid
SMILESCN(C)C(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H8N4O3/c1-10(2)5(11)3-4(6(12)13)8-9-7-3/h1-2H3,(H,12,13)(H,7,8,9)
InChIKeyZOXOCEPVINTGBL-UHFFFAOYSA-N
MW184.16 g/mol
LogP-0.80
Rot. Bonds2

About 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid

5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid (PubChem CID 117213998) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid
PubChem CID117213998
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid
SMILESCN(C)C(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H8N4O3/c1-10(2)5(11)3-4(6(12)13)8-9-7-3/h1-2H3,(H,12,13)(H,7,8,9)
InChIKeyZOXOCEPVINTGBL-UHFFFAOYSA-N
XLogP-0.80
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid (CID 117213998) is 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid is CN(C)C(=O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid?
The InChIKey is ZOXOCEPVINTGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-10(2)5(11)3-4(6(12)13)8-9-7-3/h1-2H3,(H,12,13)(H,7,8,9).
What are the key properties of 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid?
5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid has a molecular weight of 184.16 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 117213998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).