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

C5H6N4O3 — CID 117213997

IUPAC5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid
SMILESCNC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H6N4O3/c1-6-4(10)2-3(5(11)12)8-9-7-2/h1H3,(H,6,10)(H,11,12)(H,7,8,9)
InChIKeyBUUCKBMSEIVTPS-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.14
Rot. Bonds2

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

5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid (PubChem CID 117213997) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid
PubChem CID117213997
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid
SMILESCNC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H6N4O3/c1-6-4(10)2-3(5(11)12)8-9-7-2/h1H3,(H,6,10)(H,11,12)(H,7,8,9)
InChIKeyBUUCKBMSEIVTPS-UHFFFAOYSA-N
XLogP-1.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid (CID 117213997) is 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid is CNC(=O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid?
The InChIKey is BUUCKBMSEIVTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-6-4(10)2-3(5(11)12)8-9-7-2/h1H3,(H,6,10)(H,11,12)(H,7,8,9).
What are the key properties of 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid?
5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid has a molecular weight of 170.13 g/mol, XLogP of -1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 117213997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).