2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide

C21H16BrN5O2S — CID 173024149

IUPAC2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)NN2c2cc3ccccc3s2)cc1
InChIInChI=1S/C21H15N5O2S.BrH/c27-26(28)18-12-10-17(11-13-18)24-22-21(15-6-2-1-3-7-15)23-25(24)20-14-16-8-4-5-9-19(16)29-20;/h1-14H,(H,22,23);1H
InChIKeyZMJJKYRUNTYVOR-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.50
Rot. Bonds4

About 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide

2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide (PubChem CID 173024149) has the molecular formula C21H16BrN5O2S and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide
PubChem CID173024149
Molecular FormulaC21H16BrN5O2S
Molecular Weight482.36 g/mol
Exact Mass481.02
IUPAC Name2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)NN2c2cc3ccccc3s2)cc1
InChIInChI=1S/C21H15N5O2S.BrH/c27-26(28)18-12-10-17(11-13-18)24-22-21(15-6-2-1-3-7-15)23-25(24)20-14-16-8-4-5-9-19(16)29-20;/h1-14H,(H,22,23);1H
InChIKeyZMJJKYRUNTYVOR-UHFFFAOYSA-N
XLogP5.50
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide (CID 173024149) is 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide is Br.O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)NN2c2cc3ccccc3s2)cc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide?
The InChIKey is ZMJJKYRUNTYVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S.BrH/c27-26(28)18-12-10-17(11-13-18)24-22-21(15-6-2-1-3-7-15)23-25(24)20-14-16-8-4-5-9-19(16)29-20;/h1-14H,(H,22,23);1H.
What are the key properties of 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide?
2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide has a molecular weight of 482.36 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide is sourced from PubChem (CID 173024149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).