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

C17H16BrN5OS — CID 155387898

IUPAC2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide
SMILESCOc1ccc(C2=NN(c3nccs3)N(c3ccccc3)[NH2+]2)cc1.[Br-]
InChIInChI=1S/C17H15N5OS.BrH/c1-23-15-9-7-13(8-10-15)16-19-21(14-5-3-2-4-6-14)22(20-16)17-18-11-12-24-17;/h2-12H,1H3,(H,19,20);1H
InChIKeyZDPKJSJMDNPRHC-UHFFFAOYSA-N
MW418.32 g/mol
LogP-0.76
Rot. Bonds4

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

2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide (PubChem CID 155387898) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide
PubChem CID155387898
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide
SMILESCOc1ccc(C2=NN(c3nccs3)N(c3ccccc3)[NH2+]2)cc1.[Br-]
InChIInChI=1S/C17H15N5OS.BrH/c1-23-15-9-7-13(8-10-15)16-19-21(14-5-3-2-4-6-14)22(20-16)17-18-11-12-24-17;/h2-12H,1H3,(H,19,20);1H
InChIKeyZDPKJSJMDNPRHC-UHFFFAOYSA-N
XLogP-0.76
TPSA57.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide (CID 155387898) is 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide is COc1ccc(C2=NN(c3nccs3)N(c3ccccc3)[NH2+]2)cc1.[Br-].
What is the InChIKey of 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
The InChIKey is ZDPKJSJMDNPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS.BrH/c1-23-15-9-7-13(8-10-15)16-19-21(14-5-3-2-4-6-14)22(20-16)17-18-11-12-24-17;/h2-12H,1H3,(H,19,20);1H.
What are the key properties of 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide?
2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide has a molecular weight of 418.32 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-2-phenyl-1H-tetrazol-1-ium-3-yl]-1,3-thiazole bromide is sourced from PubChem (CID 155387898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).