3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate

C3H7N5O6 — CID 139083417

IUPAC3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate
SMILESNc1n[nH]c(C(=O)O)[nH+]1.O.O=[N+]([O-])[O-]
InChIInChI=1S/C3H4N4O2.NO3.H2O/c4-3-5-1(2(8)9)6-7-3;2-1(3)4;/h(H,8,9)(H3,4,5,6,7);;1H2/q;-1;/p+1
InChIKeyIAJPJMIFLFEPQV-UHFFFAOYSA-O
MW209.12 g/mol
LogP-2.56
Rot. Bonds1

About 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate

3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate (PubChem CID 139083417) has the molecular formula C3H7N5O6 and a molecular weight of 209.12 g/mol. Its IUPAC name is 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate.

Molecular Properties

Compound Name3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate
PubChem CID139083417
Molecular FormulaC3H7N5O6
Molecular Weight209.12 g/mol
Exact Mass209.04
IUPAC Name3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate
SMILESNc1n[nH]c(C(=O)O)[nH+]1.O.O=[N+]([O-])[O-]
InChIInChI=1S/C3H4N4O2.NO3.H2O/c4-3-5-1(2(8)9)6-7-3;2-1(3)4;/h(H,8,9)(H3,4,5,6,7);;1H2/q;-1;/p+1
InChIKeyIAJPJMIFLFEPQV-UHFFFAOYSA-O
XLogP-2.56
TPSA203.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 5-2.56
H-Bond Donors ≤ 53
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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Related Compounds

5-Carboxy-3-amino-1,2,4-triazole
CID 77200
4H-1,2,4-triazole-3,5-dicarboxylic acid
CID 14948771
3-Amino-1,2,4-triazole-5-carboxylic acid hydrate
CID 16211818
5-Nitro-1H-1,2,4-triazole-3-carboxylic acid
CID 135501350
Sodium 3-amino-1,2,4-triazole-5-carboxylate
CID 23665693
3-(nitroamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 135470140
1,5-Diamino-1,2,4-triazole-3-carboxylic acid
CID 22344661
5-isocyano-1H-1,2,4-triazole-3-carboxylic acid
CID 59771255
amino 3-amino-1H-1,2,4-triazole-5-carboxylate
CID 66941999
2,5-Diamino-1,2,4-triazole-3-carboxylic acid
CID 118113966
5-nitro-1H-1,2,4-triazole-3-carboxylate
CID 135568845
3-diazenyl-1H-1,2,4-triazole-5-carboxylic acid
CID 136475438

Frequently Asked Questions

What is the IUPAC name of 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate?
The IUPAC name of 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate (CID 139083417) is 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate.
What is the SMILES notation for 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate?
The canonical SMILES for 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate is Nc1n[nH]c(C(=O)O)[nH+]1.O.O=[N+]([O-])[O-].
What is the InChIKey of 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate?
The InChIKey is IAJPJMIFLFEPQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N4O2.NO3.H2O/c4-3-5-1(2(8)9)6-7-3;2-1(3)4;/h(H,8,9)(H3,4,5,6,7);;1H2/q;-1;/p+1.
What are the key properties of 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate?
3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate has a molecular weight of 209.12 g/mol, XLogP of -2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1H-1,2,4-triazol-4-ium-5-carboxylic acid;nitrate;hydrate is sourced from PubChem (CID 139083417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).