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

C5H8N4O2 — CID 77230754

IUPAC3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid
SMILESCN(C)c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C5H8N4O2/c1-9(2)5-6-3(4(10)11)7-8-5/h1-2H3,(H,10,11)(H,6,7,8)
InChIKeyYIKNEBQXGPHPEE-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.43
Rot. Bonds2

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

3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 77230754) has the molecular formula C5H8N4O2 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID77230754
Molecular FormulaC5H8N4O2
Molecular Weight156.14 g/mol
Exact Mass156.06
IUPAC Name3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid
SMILESCN(C)c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C5H8N4O2/c1-9(2)5-6-3(4(10)11)7-8-5/h1-2H3,(H,10,11)(H,6,7,8)
InChIKeyYIKNEBQXGPHPEE-UHFFFAOYSA-N
XLogP-0.43
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid (CID 77230754) is 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid is CN(C)c1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is YIKNEBQXGPHPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-9(2)5-6-3(4(10)11)7-8-5/h1-2H3,(H,10,11)(H,6,7,8).
What are the key properties of 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid?
3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 77230754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).