2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate

C11H9F3N6O7 — CID 10572674

IUPAC2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate
SMILESCc1nc(C(F)(F)F)[n+](C)[nH]1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C5H6F3N3/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-9-4(5(6,7)8)11(2)10-3/h1-2,10H;1-2H3
InChIKeyOWDZDEODHGGHDF-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.05
Rot. Bonds3

About 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate

2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate (PubChem CID 10572674) has the molecular formula C11H9F3N6O7 and a molecular weight of 394.22 g/mol. Its IUPAC name is 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate
PubChem CID10572674
Molecular FormulaC11H9F3N6O7
Molecular Weight394.22 g/mol
Exact Mass394.05
IUPAC Name2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate
SMILESCc1nc(C(F)(F)F)[n+](C)[nH]1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C5H6F3N3/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-9-4(5(6,7)8)11(2)10-3/h1-2,10H;1-2H3
InChIKeyOWDZDEODHGGHDF-UHFFFAOYSA-N
XLogP1.05
TPSA185.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate?
The IUPAC name of 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate (CID 10572674) is 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate.
What is the SMILES notation for 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate?
The canonical SMILES for 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate is Cc1nc(C(F)(F)F)[n+](C)[nH]1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate?
The InChIKey is OWDZDEODHGGHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C5H6F3N3/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-9-4(5(6,7)8)11(2)10-3/h1-2,10H;1-2H3.
What are the key properties of 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate?
2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate has a molecular weight of 394.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate is sourced from PubChem (CID 10572674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).