2,3-diphenyltetrazol-2-ium chloride

C13H11ClN4 — CID 15115083

IUPAC2,3-diphenyltetrazol-2-ium chloride
SMILES[Cl-].c1ccc(-n2ncn[n+]2-c2ccccc2)cc1
InChIInChI=1S/C13H11N4.ClH/c1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13;/h1-11H;1H/q+1;/p-1
InChIKeyAGMLMLIUHGMNTA-UHFFFAOYSA-M
MW258.71 g/mol
LogP-1.45
Rot. Bonds2

About 2,3-diphenyltetrazol-2-ium chloride

2,3-diphenyltetrazol-2-ium chloride (PubChem CID 15115083) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 2,3-diphenyltetrazol-2-ium chloride.

Molecular Properties

Compound Name2,3-diphenyltetrazol-2-ium chloride
PubChem CID15115083
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name2,3-diphenyltetrazol-2-ium chloride
SMILES[Cl-].c1ccc(-n2ncn[n+]2-c2ccccc2)cc1
InChIInChI=1S/C13H11N4.ClH/c1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13;/h1-11H;1H/q+1;/p-1
InChIKeyAGMLMLIUHGMNTA-UHFFFAOYSA-M
XLogP-1.45
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyltetrazol-2-ium chloride?
The IUPAC name of 2,3-diphenyltetrazol-2-ium chloride (CID 15115083) is 2,3-diphenyltetrazol-2-ium chloride.
What is the SMILES notation for 2,3-diphenyltetrazol-2-ium chloride?
The canonical SMILES for 2,3-diphenyltetrazol-2-ium chloride is [Cl-].c1ccc(-n2ncn[n+]2-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyltetrazol-2-ium chloride?
The InChIKey is AGMLMLIUHGMNTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N4.ClH/c1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13;/h1-11H;1H/q+1;/p-1.
What are the key properties of 2,3-diphenyltetrazol-2-ium chloride?
2,3-diphenyltetrazol-2-ium chloride has a molecular weight of 258.71 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyltetrazol-2-ium chloride is sourced from PubChem (CID 15115083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).