2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride

C22H23ClN4 — CID 87777720

IUPAC2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride
SMILESCc1ccccc1C1=NN(c2ccccc2C)N(c2ccccc2C)[NH2+]1.[Cl-]
InChIInChI=1S/C22H22N4.ClH/c1-16-10-4-7-13-19(16)22-23-25(20-14-8-5-11-17(20)2)26(24-22)21-15-9-6-12-18(21)3;/h4-15H,1-3H3,(H,23,24);1H
InChIKeyNXIIHQOBLPLSIS-UHFFFAOYSA-N
MW378.91 g/mol
LogP0.70
Rot. Bonds3

About 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride

2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride (PubChem CID 87777720) has the molecular formula C22H23ClN4 and a molecular weight of 378.91 g/mol. Its IUPAC name is 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride.

Molecular Properties

Compound Name2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride
PubChem CID87777720
Molecular FormulaC22H23ClN4
Molecular Weight378.91 g/mol
Exact Mass378.16
IUPAC Name2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride
SMILESCc1ccccc1C1=NN(c2ccccc2C)N(c2ccccc2C)[NH2+]1.[Cl-]
InChIInChI=1S/C22H22N4.ClH/c1-16-10-4-7-13-19(16)22-23-25(20-14-8-5-11-17(20)2)26(24-22)21-15-9-6-12-18(21)3;/h4-15H,1-3H3,(H,23,24);1H
InChIKeyNXIIHQOBLPLSIS-UHFFFAOYSA-N
XLogP0.70
TPSA35.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(2-methylphenyl)-1H-tetrazol-1-ium-5-carbonitrile;chloride;hydrate
CID 139759777
3-(2,6-dimethylphenyl)-2,5-diphenyl-1H-tetrazol-1-ium chloride
CID 57374562
5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
CID 58249872
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
[4-(2-methylphenyl)-3-pyridinyl]boronic acid
CID 156775020
azane;1,2-xylene
CID 174280305
6-(2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 695615
4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
CID 166570668
dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
CID 162166796
1-[2-(2-methylphenyl)phenyl]pyrrolidine
CID 168513578
4-methyl-1-(2-methylphenyl)pyrazole
CID 12902538

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride?
The IUPAC name of 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride (CID 87777720) is 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride.
What is the SMILES notation for 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride?
The canonical SMILES for 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride is Cc1ccccc1C1=NN(c2ccccc2C)N(c2ccccc2C)[NH2+]1.[Cl-].
What is the InChIKey of 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride?
The InChIKey is NXIIHQOBLPLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.ClH/c1-16-10-4-7-13-19(16)22-23-25(20-14-8-5-11-17(20)2)26(24-22)21-15-9-6-12-18(21)3;/h4-15H,1-3H3,(H,23,24);1H.
What are the key properties of 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride?
2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride has a molecular weight of 378.91 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride is sourced from PubChem (CID 87777720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).