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

C19H16ClN5O2 — CID 20549489

IUPAC2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride
SMILESO=[N+]([O-])c1ccc(N2[NH2+]C(c3ccccc3)=NN2c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C19H15N5O2.ClH/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16;/h1-14H,(H,20,21);1H
InChIKeyITGQYGGUISQXHU-UHFFFAOYSA-N
MW381.82 g/mol
LogP-0.32
Rot. Bonds4

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

2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride (PubChem CID 20549489) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride
PubChem CID20549489
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride
SMILESO=[N+]([O-])c1ccc(N2[NH2+]C(c3ccccc3)=NN2c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C19H15N5O2.ClH/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16;/h1-14H,(H,20,21);1H
InChIKeyITGQYGGUISQXHU-UHFFFAOYSA-N
XLogP-0.32
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride?
The IUPAC name of 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride (CID 20549489) is 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride.
What is the SMILES notation for 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride?
The canonical SMILES for 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride is O=[N+]([O-])c1ccc(N2[NH2+]C(c3ccccc3)=NN2c2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride?
The InChIKey is ITGQYGGUISQXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2.ClH/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16;/h1-14H,(H,20,21);1H.
What are the key properties of 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride?
2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride has a molecular weight of 381.82 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazol-1-ium chloride is sourced from PubChem (CID 20549489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).