2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride

C19H15ClN6O4 — CID 23025252

IUPAC2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)[NH2+]N2c2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C19H14N6O4.ClH/c26-24(27)17-10-6-15(7-11-17)22-20-19(14-4-2-1-3-5-14)21-23(22)16-8-12-18(13-9-16)25(28)29;/h1-13H,(H,20,21);1H
InChIKeyCSEXQIXYFGWNPU-UHFFFAOYSA-N
MW426.82 g/mol
LogP-0.41
Rot. Bonds5

About 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride

2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride (PubChem CID 23025252) has the molecular formula C19H15ClN6O4 and a molecular weight of 426.82 g/mol. Its IUPAC name is 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride.

Molecular Properties

Compound Name2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride
PubChem CID23025252
Molecular FormulaC19H15ClN6O4
Molecular Weight426.82 g/mol
Exact Mass426.08
IUPAC Name2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)[NH2+]N2c2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C19H14N6O4.ClH/c26-24(27)17-10-6-15(7-11-17)22-20-19(14-4-2-1-3-5-14)21-23(22)16-8-12-18(13-9-16)25(28)29;/h1-13H,(H,20,21);1H
InChIKeyCSEXQIXYFGWNPU-UHFFFAOYSA-N
XLogP-0.41
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
The IUPAC name of 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride (CID 23025252) is 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride.
What is the SMILES notation for 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
The canonical SMILES for 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)[NH2+]N2c2ccc([N+](=O)[O-])cc2)cc1.[Cl-].
What is the InChIKey of 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
The InChIKey is CSEXQIXYFGWNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O4.ClH/c26-24(27)17-10-6-15(7-11-17)22-20-19(14-4-2-1-3-5-14)21-23(22)16-8-12-18(13-9-16)25(28)29;/h1-13H,(H,20,21);1H.
What are the key properties of 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride has a molecular weight of 426.82 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride is sourced from PubChem (CID 23025252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).