3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride

C21H21ClN4 — CID 57374562

IUPAC3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride
SMILESCc1cccc(C)c1N1N=C(c2ccccc2)[NH2+]N1c1ccccc1.[Cl-]
InChIInChI=1S/C21H20N4.ClH/c1-16-10-9-11-17(2)20(16)25-23-21(18-12-5-3-6-13-18)22-24(25)19-14-7-4-8-15-19;/h3-15H,1-2H3,(H,22,23);1H
InChIKeyRFNMDSAWEXNWFU-UHFFFAOYSA-N
MW364.88 g/mol
LogP0.39
Rot. Bonds3

About 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride

3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride (PubChem CID 57374562) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride
PubChem CID57374562
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride
SMILESCc1cccc(C)c1N1N=C(c2ccccc2)[NH2+]N1c1ccccc1.[Cl-]
InChIInChI=1S/C21H20N4.ClH/c1-16-10-9-11-17(2)20(16)25-23-21(18-12-5-3-6-13-18)22-24(25)19-14-7-4-8-15-19;/h3-15H,1-2H3,(H,22,23);1H
InChIKeyRFNMDSAWEXNWFU-UHFFFAOYSA-N
XLogP0.39
TPSA35.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride?
The IUPAC name of 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride (CID 57374562) is 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride is Cc1cccc(C)c1N1N=C(c2ccccc2)[NH2+]N1c1ccccc1.[Cl-].
What is the InChIKey of 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride?
The InChIKey is RFNMDSAWEXNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4.ClH/c1-16-10-9-11-17(2)20(16)25-23-21(18-12-5-3-6-13-18)22-24(25)19-14-7-4-8-15-19;/h3-15H,1-2H3,(H,22,23);1H.
What are the key properties of 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride?
3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride has a molecular weight of 364.88 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride is sourced from PubChem (CID 57374562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).