2,3,5-triphenyltetrazol-2-ium;chloride;hydrate

C19H17ClN4O — CID 23288416

IUPAC2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
SMILESO.[Cl-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C19H15N4.ClH.H2O/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;;/h1-15H;1H;1H2/q+1;;/p-1
InChIKeyLJVSLFRHFMUIDK-UHFFFAOYSA-M
MW352.83 g/mol
LogP-0.61
Rot. Bonds3

About 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate

2,3,5-triphenyltetrazol-2-ium;chloride;hydrate (PubChem CID 23288416) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate.

Molecular Properties

Compound Name2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
PubChem CID23288416
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
SMILESO.[Cl-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C19H15N4.ClH.H2O/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;;/h1-15H;1H;1H2/q+1;;/p-1
InChIKeyLJVSLFRHFMUIDK-UHFFFAOYSA-M
XLogP-0.61
TPSA66.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 5-0.61
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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Related Compounds

dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
2,3-diphenyl-5-(3-phenylphenyl)tetrazol-2-ium;methane
CID 158764972
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
CID 22950688
5-methyl-2,3-diphenyltetrazol-2-ium chloride
CID 13010650
2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride
CID 44888661
2,3-diphenyl-5-thiophen-2-yltetrazol-2-ium
CID 563279
2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride
CID 2723606
2-(4-methylphenyl)-3-(4-nitrosophenyl)-5-phenyltetrazol-2-ium
CID 155701941
5-hexyl-2,3-diphenyltetrazol-2-ium chloride
CID 15115086
2-[3-(4-chlorophenyl)-5-phenyltetrazol-2-ium-2-yl]pyridine
CID 54071084
2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride
CID 10306284

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate?
The IUPAC name of 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate (CID 23288416) is 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate.
What is the SMILES notation for 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate?
The canonical SMILES for 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate is O.[Cl-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1.
What is the InChIKey of 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate?
The InChIKey is LJVSLFRHFMUIDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N4.ClH.H2O/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;;/h1-15H;1H;1H2/q+1;;/p-1.
What are the key properties of 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate?
2,3,5-triphenyltetrazol-2-ium;chloride;hydrate has a molecular weight of 352.83 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triphenyltetrazol-2-ium;chloride;hydrate is sourced from PubChem (CID 23288416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).