2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium

C19H14N5O2+ — CID 671251

IUPAC2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C19H14N5O2/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/q+1
InChIKeyOKSAOJFKBVENLE-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.12
Rot. Bonds4

About 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium

2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium (PubChem CID 671251) has the molecular formula C19H14N5O2+ and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium
PubChem CID671251
Molecular FormulaC19H14N5O2+
Molecular Weight344.35 g/mol
Exact Mass344.11
IUPAC Name2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C19H14N5O2/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/q+1
InChIKeyOKSAOJFKBVENLE-UHFFFAOYSA-N
XLogP3.12
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium?
The IUPAC name of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium (CID 671251) is 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium.
What is the SMILES notation for 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium?
The canonical SMILES for 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium is O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium?
The InChIKey is OKSAOJFKBVENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N5O2/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/q+1.
What are the key properties of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium?
2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium has a molecular weight of 344.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium is sourced from PubChem (CID 671251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).