zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate

C14H9BrN3SZn+ — CID 23724341

IUPACzinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
SMILES[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1.[Zn+2]
InChIInChI=1S/C14H10BrN3S.Zn/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12;/h1-9H,(H,17,19);/q;+2/p-1
InChIKeyJHHGOTJZFNPUQM-UHFFFAOYSA-M
MW396.61 g/mol
LogP3.60
Rot. Bonds2

About zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate

zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate (PubChem CID 23724341) has the molecular formula C14H9BrN3SZn+ and a molecular weight of 396.61 g/mol. Its IUPAC name is zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namezinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
PubChem CID23724341
Molecular FormulaC14H9BrN3SZn+
Molecular Weight396.61 g/mol
Exact Mass393.90
IUPAC Namezinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
SMILES[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1.[Zn+2]
InChIInChI=1S/C14H10BrN3S.Zn/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12;/h1-9H,(H,17,19);/q;+2/p-1
InChIKeyJHHGOTJZFNPUQM-UHFFFAOYSA-M
XLogP3.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
The IUPAC name of zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate (CID 23724341) is zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate.
What is the SMILES notation for zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
The canonical SMILES for zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate is [S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1.[Zn+2].
What is the InChIKey of zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
The InChIKey is JHHGOTJZFNPUQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10BrN3S.Zn/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12;/h1-9H,(H,17,19);/q;+2/p-1.
What are the key properties of zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate has a molecular weight of 396.61 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 23724341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).