5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine

C8H5N7O6 — CID 88747650

IUPAC5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C8H5N7O6/c9-8-10-7(11-12-8)6-4(14(18)19)1-3(13(16)17)2-5(6)15(20)21/h1-2H,(H3,9,10,11,12)
InChIKeyCCZULCNLMSCYJX-UHFFFAOYSA-N
MW295.17 g/mol
LogP0.78
Rot. Bonds4

About 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine

5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 88747650) has the molecular formula C8H5N7O6 and a molecular weight of 295.17 g/mol. Its IUPAC name is 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID88747650
Molecular FormulaC8H5N7O6
Molecular Weight295.17 g/mol
Exact Mass295.03
IUPAC Name5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C8H5N7O6/c9-8-10-7(11-12-8)6-4(14(18)19)1-3(13(16)17)2-5(6)15(20)21/h1-2H,(H3,9,10,11,12)
InChIKeyCCZULCNLMSCYJX-UHFFFAOYSA-N
XLogP0.78
TPSA197.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 169499742
5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 169499731
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
4-(3-amino-1H-1,2,4-triazol-5-yl)pyridine-2,6-diamine
CID 12889444
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
CID 14927164
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
calcium bis(2,4,6-trinitrophenolate)
CID 517024
2-methyl-1,3,5-trinitrobenzene
CID 87172748
strontium bis(2,4,6-trinitrophenolate)
CID 90471623

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine (CID 88747650) is 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is CCZULCNLMSCYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N7O6/c9-8-10-7(11-12-8)6-4(14(18)19)1-3(13(16)17)2-5(6)15(20)21/h1-2H,(H3,9,10,11,12).
What are the key properties of 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine?
5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 295.17 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 88747650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).