7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine

C6H3N11O4 — CID 175847416

IUPAC7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
SMILESNc1c(-c2nn[nH]n2)nnc2c([N+](=O)[O-])c([N+](=O)[O-])nn12
InChIInChI=1S/C6H3N11O4/c7-3-1(4-9-13-14-10-4)8-11-5-2(16(18)19)6(17(20)21)12-15(3)5/h7H2,(H,9,10,13,14)
InChIKeyHSVTYROKGWAYFJ-UHFFFAOYSA-N
MW293.16 g/mol
LogP-1.30
Rot. Bonds3

About 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine

7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine (PubChem CID 175847416) has the molecular formula C6H3N11O4 and a molecular weight of 293.16 g/mol. Its IUPAC name is 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
PubChem CID175847416
Molecular FormulaC6H3N11O4
Molecular Weight293.16 g/mol
Exact Mass293.04
IUPAC Name7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
SMILESNc1c(-c2nn[nH]n2)nnc2c([N+](=O)[O-])c([N+](=O)[O-])nn12
InChIInChI=1S/C6H3N11O4/c7-3-1(4-9-13-14-10-4)8-11-5-2(16(18)19)6(17(20)21)12-15(3)5/h7H2,(H,9,10,13,14)
InChIKeyHSVTYROKGWAYFJ-UHFFFAOYSA-N
XLogP-1.30
TPSA209.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.16
LogP ≤ 5-1.30
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 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
The IUPAC name of 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine (CID 175847416) is 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine.
What is the SMILES notation for 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
The canonical SMILES for 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine is Nc1c(-c2nn[nH]n2)nnc2c([N+](=O)[O-])c([N+](=O)[O-])nn12.
What is the InChIKey of 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
The InChIKey is HSVTYROKGWAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N11O4/c7-3-1(4-9-13-14-10-4)8-11-5-2(16(18)19)6(17(20)21)12-15(3)5/h7H2,(H,9,10,13,14).
What are the key properties of 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine has a molecular weight of 293.16 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine is sourced from PubChem (CID 175847416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).