5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine

C8H6N6O4 — CID 4618872

IUPAC5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C8H6N6O4/c9-8-10-7(11-12-8)5-2-1-4(13(15)16)3-6(5)14(17)18/h1-3H,(H3,9,10,11,12)
InChIKeyMBGDJLIBZUJOEB-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.87
Rot. Bonds3

About 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine

5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 4618872) has the molecular formula C8H6N6O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID4618872
Molecular FormulaC8H6N6O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C8H6N6O4/c9-8-10-7(11-12-8)5-2-1-4(13(15)16)3-6(5)14(17)18/h1-3H,(H3,9,10,11,12)
InChIKeyMBGDJLIBZUJOEB-UHFFFAOYSA-N
XLogP0.87
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine (CID 4618872) is 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is MBGDJLIBZUJOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O4/c9-8-10-7(11-12-8)5-2-1-4(13(15)16)3-6(5)14(17)18/h1-3H,(H3,9,10,11,12).
What are the key properties of 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine?
5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 250.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 4618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).