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

C8H5N7O6 — CID 5462957

IUPACN-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5N7O6/c16-13(17)4-1-5(14(18)19)7(6(2-4)15(20)21)11-8-9-3-10-12-8/h1-3H,(H2,9,10,11,12)
InChIKeyIRXQEVVGPQRIPA-UHFFFAOYSA-N
MW295.17 g/mol
LogP1.27
Rot. Bonds5

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

N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 5462957) has the molecular formula C8H5N7O6 and a molecular weight of 295.17 g/mol. Its IUPAC name is N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine
PubChem CID5462957
Molecular FormulaC8H5N7O6
Molecular Weight295.17 g/mol
Exact Mass295.03
IUPAC NameN-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5N7O6/c16-13(17)4-1-5(14(18)19)7(6(2-4)15(20)21)11-8-9-3-10-12-8/h1-3H,(H2,9,10,11,12)
InChIKeyIRXQEVVGPQRIPA-UHFFFAOYSA-N
XLogP1.27
TPSA183.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine (CID 5462957) is N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is IRXQEVVGPQRIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N7O6/c16-13(17)4-1-5(14(18)19)7(6(2-4)15(20)21)11-8-9-3-10-12-8/h1-3H,(H2,9,10,11,12).
What are the key properties of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine?
N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 295.17 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 5462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).