2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C13H12N6OSSe — CID 139219831

IUPAC2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1ccc(-c2nn[se]c2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H12N6OSSe/c1-8-2-4-9(5-3-8)11-12(22-19-17-11)21-6-10(20)16-13-14-7-15-18-13/h2-5,7H,6H2,1H3,(H2,14,15,16,18,20)
InChIKeyRCDCWUYWGHKQOQ-UHFFFAOYSA-N
MW379.31 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139219831) has the molecular formula C13H12N6OSSe and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139219831
Molecular FormulaC13H12N6OSSe
Molecular Weight379.31 g/mol
Exact Mass380.00
IUPAC Name2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1ccc(-c2nn[se]c2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H12N6OSSe/c1-8-2-4-9(5-3-8)11-12(22-19-17-11)21-6-10(20)16-13-14-7-15-18-13/h2-5,7H,6H2,1H3,(H2,14,15,16,18,20)
InChIKeyRCDCWUYWGHKQOQ-UHFFFAOYSA-N
XLogP1.36
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylthiadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219820
2-[4-(4-chlorophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219821
2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219822
2-[4-(4-methylphenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219823
2-[4-(3-chlorophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219826
2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219828
2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219829
2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219830
2-[4-(3-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219834
2-[4-(3-nitrophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219835
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706240
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 25575599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139219831) is 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is Cc1ccc(-c2nn[se]c2SCC(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is RCDCWUYWGHKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OSSe/c1-8-2-4-9(5-3-8)11-12(22-19-17-11)21-6-10(20)16-13-14-7-15-18-13/h2-5,7H,6H2,1H3,(H2,14,15,16,18,20).
What are the key properties of 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 379.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).