5-nitramido-1H-1,2,4-triazole-3-carboxylic acid

C3H3N5O4 — CID 135470140

IUPAC5-nitramido-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C3H3N5O4/c9-2(10)1-4-3(6-5-1)7-8(11)12/h(H,9,10)(H2,4,5,6,7)
InChIKeyZYIOJVVBVHRUQR-UHFFFAOYSA-N
MW173.09 g/mol
LogP-0.89
Rot. Bonds3

About 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid

5-nitramido-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 135470140) has the molecular formula C3H3N5O4 and a molecular weight of 173.09 g/mol. Its IUPAC name is 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-nitramido-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID135470140
Molecular FormulaC3H3N5O4
Molecular Weight173.09 g/mol
Exact Mass173.02
IUPAC Name5-nitramido-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C3H3N5O4/c9-2(10)1-4-3(6-5-1)7-8(11)12/h(H,9,10)(H2,4,5,6,7)
InChIKeyZYIOJVVBVHRUQR-UHFFFAOYSA-N
XLogP-0.89
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid (CID 135470140) is 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(N[N+](=O)[O-])n1.
What is the InChIKey of 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ZYIOJVVBVHRUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N5O4/c9-2(10)1-4-3(6-5-1)7-8(11)12/h(H,9,10)(H2,4,5,6,7).
What are the key properties of 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid?
5-nitramido-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 173.09 g/mol, XLogP of -0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitramido-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 135470140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).