2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C25H19N7O8S2 — CID 87582799

IUPAC2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)NN2c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C25H19N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H,28,29)(H,35,36,37)(H,38,39,40)/b27-26+
InChIKeyHRCWHPJWGDXLHA-CYYJNZCTSA-N
MW609.60 g/mol
LogP4.61
Rot. Bonds8

About 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 87582799) has the molecular formula C25H19N7O8S2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID87582799
Molecular FormulaC25H19N7O8S2
Molecular Weight609.60 g/mol
Exact Mass609.07
IUPAC Name2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)NN2c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C25H19N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H,28,29)(H,35,36,37)(H,38,39,40)/b27-26+
InChIKeyHRCWHPJWGDXLHA-CYYJNZCTSA-N
XLogP4.61
TPSA207.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazole;hydrochloride
CID 171375760
3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-1H-tetrazole
CID 135518352
2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide
CID 173024149
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid
CID 129143555
1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone
CID 88844702
2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)
CID 173440726
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
CID 134164447
(4-nitrophenyl)-phenyldiazene
CID 17222
4-nitrobenzenesulfonic acid
CID 160847002
5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid
CID 160787115

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 87582799) is 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)NN2c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is HRCWHPJWGDXLHA-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H19N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H,28,29)(H,35,36,37)(H,38,39,40)/b27-26+.
What are the key properties of 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 609.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 87582799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).