2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid

C4H4N4O4 — CID 14806194

IUPAC2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc([N+](=O)[O-])nc1C(=O)O
InChIInChI=1S/C4H4N4O4/c1-7-2(3(9)10)5-4(6-7)8(11)12/h1H3,(H,9,10)
InChIKeyPWQDUMIGDCFWEH-UHFFFAOYSA-N
MW172.10 g/mol
LogP-0.58
Rot. Bonds2

About 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid

2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 14806194) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
PubChem CID14806194
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc([N+](=O)[O-])nc1C(=O)O
InChIInChI=1S/C4H4N4O4/c1-7-2(3(9)10)5-4(6-7)8(11)12/h1H3,(H,9,10)
InChIKeyPWQDUMIGDCFWEH-UHFFFAOYSA-N
XLogP-0.58
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid (CID 14806194) is 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid is Cn1nc([N+](=O)[O-])nc1C(=O)O.
What is the InChIKey of 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PWQDUMIGDCFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c1-7-2(3(9)10)5-4(6-7)8(11)12/h1H3,(H,9,10).
What are the key properties of 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid?
2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 172.10 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 14806194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).