5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid

C6H6N6O2 — CID 131434213

IUPAC5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid
SMILESCc1n[nH]nc1-c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H6N6O2/c1-2-3(8-11-7-2)4-5(6(13)14)10-12-9-4/h1H3,(H,13,14)(H,7,8,11)(H,9,10,12)
InChIKeyXPIAGLNSJRRDTP-UHFFFAOYSA-N
MW194.15 g/mol
LogP-0.40
Rot. Bonds2

About 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid

5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid (PubChem CID 131434213) has the molecular formula C6H6N6O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid
PubChem CID131434213
Molecular FormulaC6H6N6O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid
SMILESCc1n[nH]nc1-c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H6N6O2/c1-2-3(8-11-7-2)4-5(6(13)14)10-12-9-4/h1H3,(H,13,14)(H,7,8,11)(H,9,10,12)
InChIKeyXPIAGLNSJRRDTP-UHFFFAOYSA-N
XLogP-0.40
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid (CID 131434213) is 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid is Cc1n[nH]nc1-c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is XPIAGLNSJRRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O2/c1-2-3(8-11-7-2)4-5(6(13)14)10-12-9-4/h1H3,(H,13,14)(H,7,8,11)(H,9,10,12).
What are the key properties of 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid?
5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 194.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 131434213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).