2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride

C23H17ClN5O2+ — CID 126959035

IUPAC2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2cccc3ccccc23)cc1
InChIInChI=1S/C23H16N5O2.ClH/c29-28(30)20-15-13-19(14-16-20)26-24-23(18-8-2-1-3-9-18)25-27(26)22-12-6-10-17-7-4-5-11-21(17)22;/h1-16H;1H/q+1;
InChIKeyVWZMNHABVBOXMS-UHFFFAOYSA-N
MW430.88 g/mol
LogP4.69
Rot. Bonds4

About 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride

2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride (PubChem CID 126959035) has the molecular formula C23H17ClN5O2+ and a molecular weight of 430.88 g/mol. Its IUPAC name is 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride.

Molecular Properties

Compound Name2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
PubChem CID126959035
Molecular FormulaC23H17ClN5O2+
Molecular Weight430.88 g/mol
Exact Mass430.11
IUPAC Name2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2cccc3ccccc23)cc1
InChIInChI=1S/C23H16N5O2.ClH/c29-28(30)20-15-13-19(14-16-20)26-24-23(18-8-2-1-3-9-18)25-27(26)22-12-6-10-17-7-4-5-11-21(17)22;/h1-16H;1H/q+1;
InChIKeyVWZMNHABVBOXMS-UHFFFAOYSA-N
XLogP4.69
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 54.69
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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Related Compounds

carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium
CID 161230640
2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143526
sodium 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
CID 23698811
1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride
CID 163958303
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
CID 134164447
3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143501
3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol
CID 19090351
2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
CID 23288416
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 71454922
2,3-diphenyl-5-(3-phenylphenyl)tetrazol-2-ium;methane
CID 158764972
N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133319644

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride?
The IUPAC name of 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride (CID 126959035) is 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride.
What is the SMILES notation for 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride?
The canonical SMILES for 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride is Cl.O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2cccc3ccccc23)cc1.
What is the InChIKey of 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride?
The InChIKey is VWZMNHABVBOXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N5O2.ClH/c29-28(30)20-15-13-19(14-16-20)26-24-23(18-8-2-1-3-9-18)25-27(26)22-12-6-10-17-7-4-5-11-21(17)22;/h1-16H;1H/q+1;.
What are the key properties of 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride?
2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride has a molecular weight of 430.88 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride is sourced from PubChem (CID 126959035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).