5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine

C4H4N10O4 — CID 122383921

IUPAC5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine
SMILESNn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1N
InChIInChI=1S/C4H4N10O4/c5-11-1(7-3(9-11)13(15)16)2-8-4(14(17)18)10-12(2)6/h5-6H2
InChIKeyJDHDGYQHLBCNRH-UHFFFAOYSA-N
MW256.14 g/mol
LogP-2.22
Rot. Bonds3

About 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine

5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine (PubChem CID 122383921) has the molecular formula C4H4N10O4 and a molecular weight of 256.14 g/mol. Its IUPAC name is 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine.

Molecular Properties

Compound Name5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine
PubChem CID122383921
Molecular FormulaC4H4N10O4
Molecular Weight256.14 g/mol
Exact Mass256.04
IUPAC Name5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine
SMILESNn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1N
InChIInChI=1S/C4H4N10O4/c5-11-1(7-3(9-11)13(15)16)2-8-4(14(17)18)10-12(2)6/h5-6H2
InChIKeyJDHDGYQHLBCNRH-UHFFFAOYSA-N
XLogP-2.22
TPSA199.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.14
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
The IUPAC name of 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine (CID 122383921) is 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine.
What is the SMILES notation for 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
The canonical SMILES for 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine is Nn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1N.
What is the InChIKey of 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
The InChIKey is JDHDGYQHLBCNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N10O4/c5-11-1(7-3(9-11)13(15)16)2-8-4(14(17)18)10-12(2)6/h5-6H2.
What are the key properties of 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine has a molecular weight of 256.14 g/mol, XLogP of -2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine is sourced from PubChem (CID 122383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).