4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole

C16H11ClN6Se — CID 155533908

IUPAC4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole
SMILESCc1ccc(-c2nnn(-c3[se]nnc3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H11ClN6Se/c1-10-2-4-12(5-3-10)15-19-21-23(20-15)16-14(18-22-24-16)11-6-8-13(17)9-7-11/h2-9H,1H3
InChIKeyXSGVOALTRDSWPY-UHFFFAOYSA-N
MW401.72 g/mol
LogP2.81
Rot. Bonds3

About 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole

4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole (PubChem CID 155533908) has the molecular formula C16H11ClN6Se and a molecular weight of 401.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole
PubChem CID155533908
Molecular FormulaC16H11ClN6Se
Molecular Weight401.72 g/mol
Exact Mass401.99
IUPAC Name4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole
SMILESCc1ccc(-c2nnn(-c3[se]nnc3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H11ClN6Se/c1-10-2-4-12(5-3-10)15-19-21-23(20-15)16-14(18-22-24-16)11-6-8-13(17)9-7-11/h2-9H,1H3
InChIKeyXSGVOALTRDSWPY-UHFFFAOYSA-N
XLogP2.81
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole?
The IUPAC name of 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole (CID 155533908) is 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole?
The canonical SMILES for 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole is Cc1ccc(-c2nnn(-c3[se]nnc3-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole?
The InChIKey is XSGVOALTRDSWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6Se/c1-10-2-4-12(5-3-10)15-19-21-23(20-15)16-14(18-22-24-16)11-6-8-13(17)9-7-11/h2-9H,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole?
4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole has a molecular weight of 401.72 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[5-(4-methylphenyl)tetrazol-2-yl]selenadiazole is sourced from PubChem (CID 155533908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).