2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide

C16H13BrN6O2S — CID 155387910

IUPAC2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide
SMILESO=[N+]([O-])c1ccc(C2=NN(c3nccs3)N(c3ccccc3)[NH2+]2)cc1.[Br-]
InChIInChI=1S/C16H12N6O2S.BrH/c23-22(24)14-8-6-12(7-9-14)15-18-20(13-4-2-1-3-5-13)21(19-15)16-17-10-11-25-16;/h1-11H,(H,18,19);1H
InChIKeyTVJRPHRMWGZANW-UHFFFAOYSA-N
MW433.29 g/mol
LogP-0.86
Rot. Bonds4

About 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide

2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide (PubChem CID 155387910) has the molecular formula C16H13BrN6O2S and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide
PubChem CID155387910
Molecular FormulaC16H13BrN6O2S
Molecular Weight433.29 g/mol
Exact Mass432.00
IUPAC Name2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide
SMILESO=[N+]([O-])c1ccc(C2=NN(c3nccs3)N(c3ccccc3)[NH2+]2)cc1.[Br-]
InChIInChI=1S/C16H12N6O2S.BrH/c23-22(24)14-8-6-12(7-9-14)15-18-20(13-4-2-1-3-5-13)21(19-15)16-17-10-11-25-16;/h1-11H,(H,18,19);1H
InChIKeyTVJRPHRMWGZANW-UHFFFAOYSA-N
XLogP-0.86
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
The IUPAC name of 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide (CID 155387910) is 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
The canonical SMILES for 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide is O=[N+]([O-])c1ccc(C2=NN(c3nccs3)N(c3ccccc3)[NH2+]2)cc1.[Br-].
What is the InChIKey of 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
The InChIKey is TVJRPHRMWGZANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2S.BrH/c23-22(24)14-8-6-12(7-9-14)15-18-20(13-4-2-1-3-5-13)21(19-15)16-17-10-11-25-16;/h1-11H,(H,18,19);1H.
What are the key properties of 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide has a molecular weight of 433.29 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide is sourced from PubChem (CID 155387910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).