5-methyl-4-phenylselenadiazole

C9H8N2Se — CID 134897569

IUPAC5-methyl-4-phenylselenadiazole
SMILESCc1[se]nnc1-c1ccccc1
InChIInChI=1S/C9H8N2Se/c1-7-9(10-11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyCSIRTQZYTOBUFY-UHFFFAOYSA-N
MW223.14 g/mol
LogP1.51
Rot. Bonds1

About 5-methyl-4-phenylselenadiazole

5-methyl-4-phenylselenadiazole (PubChem CID 134897569) has the molecular formula C9H8N2Se and a molecular weight of 223.14 g/mol. Its IUPAC name is 5-methyl-4-phenylselenadiazole.

Molecular Properties

Compound Name5-methyl-4-phenylselenadiazole
PubChem CID134897569
Molecular FormulaC9H8N2Se
Molecular Weight223.14 g/mol
Exact Mass223.99
IUPAC Name5-methyl-4-phenylselenadiazole
SMILESCc1[se]nnc1-c1ccccc1
InChIInChI=1S/C9H8N2Se/c1-7-9(10-11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyCSIRTQZYTOBUFY-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

4,5-Diphenyl-1,2,3-triazole
CID 613500
1,2,3-Selenadiazole, 4-phenyl-
CID 141232
5-Methyl-4-phenyl-1,2,3-thiadiazole
CID 338037
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4,5-Dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011112
5-Iodo-4-phenyl-1H-1,2,3-triazole
CID 46834223
3-Methyl-4-phenyl-1,2,5-thiadiazole
CID 12503516
4-(4-Fluorophenyl)-1,2,3-selenadiazole
CID 4415272
Fluorophenyl-triazole
CID 129892511
4-tert-Butyl-2-methyl-5-phenyl-2H-[1,2,3]diazaphosphole
CID 23414054
2-Methyl-4,5-diphenyltriazole
CID 12207436
3-Methyl-1,2-benzoselenazole
CID 21826482

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenylselenadiazole?
The IUPAC name of 5-methyl-4-phenylselenadiazole (CID 134897569) is 5-methyl-4-phenylselenadiazole.
What is the SMILES notation for 5-methyl-4-phenylselenadiazole?
The canonical SMILES for 5-methyl-4-phenylselenadiazole is Cc1[se]nnc1-c1ccccc1.
What is the InChIKey of 5-methyl-4-phenylselenadiazole?
The InChIKey is CSIRTQZYTOBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2Se/c1-7-9(10-11-12-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 5-methyl-4-phenylselenadiazole?
5-methyl-4-phenylselenadiazole 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 5-methyl-4-phenylselenadiazole is sourced from PubChem (CID 134897569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).