2-(4-methylphenyl)-1,3,4-selenadiazole

C9H8N2Se — CID 71482573

IUPAC2-(4-methylphenyl)-1,3,4-selenadiazole
SMILESCc1ccc(-c2nnc[se]2)cc1
InChIInChI=1S/C9H8N2Se/c1-7-2-4-8(5-3-7)9-11-10-6-12-9/h2-6H,1H3
InChIKeyQWLIKYAQYAAZGZ-UHFFFAOYSA-N
MW223.14 g/mol
LogP1.51
Rot. Bonds1

About 2-(4-methylphenyl)-1,3,4-selenadiazole

2-(4-methylphenyl)-1,3,4-selenadiazole (PubChem CID 71482573) has the molecular formula C9H8N2Se and a molecular weight of 223.14 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,3,4-selenadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,3,4-selenadiazole
PubChem CID71482573
Molecular FormulaC9H8N2Se
Molecular Weight223.14 g/mol
Exact Mass223.99
IUPAC Name2-(4-methylphenyl)-1,3,4-selenadiazole
SMILESCc1ccc(-c2nnc[se]2)cc1
InChIInChI=1S/C9H8N2Se/c1-7-2-4-8(5-3-7)9-11-10-6-12-9/h2-6H,1H3
InChIKeyQWLIKYAQYAAZGZ-UHFFFAOYSA-N
XLogP1.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-5-(4-methylphenyl)-1,3,4-selenadiazole
CID 42603506
2-(4-Fluorophenyl)-5-phenyl-1,3,4-selenadiazole
CID 42604461
2,5-Diphenyl-1,3,4-selenadiazole
CID 13866377
2-(4-Fluorophenyl)-1,3,4-selenadiazole
CID 71482567
2-Methyl-5-(4-methylphenyl)tetrazole
CID 589686
2-Methyl-5-(4-vinylphenyl)-2H-tetrazole
CID 594003
2-(4-Methylphenyl)-1,3,4-thiadiazole
CID 20427027
3-Methyl-5-phenyltriazaphosphole
CID 14000513
2-[4-(Trifluoromethyl)phenyl]-1,3,4-selenadiazole
CID 71482574
1-Methyl-3-phenyl-1,2,4-diazaphosphole
CID 13664982
5-Phenyl-3-propan-2-ylthiatriazol-3-ium
CID 15939355
2,5-Bis(4-methylphenyl)-1,3,4-selenadiazole
CID 21856249

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,3,4-selenadiazole?
The IUPAC name of 2-(4-methylphenyl)-1,3,4-selenadiazole (CID 71482573) is 2-(4-methylphenyl)-1,3,4-selenadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-1,3,4-selenadiazole?
The canonical SMILES for 2-(4-methylphenyl)-1,3,4-selenadiazole is Cc1ccc(-c2nnc[se]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,3,4-selenadiazole?
The InChIKey is QWLIKYAQYAAZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2Se/c1-7-2-4-8(5-3-7)9-11-10-6-12-9/h2-6H,1H3.
What are the key properties of 2-(4-methylphenyl)-1,3,4-selenadiazole?
2-(4-methylphenyl)-1,3,4-selenadiazole has a molecular weight of 223.14 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,3,4-selenadiazole is sourced from PubChem (CID 71482573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).