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

C12H9ClN6OSSe — CID 139219829

IUPAC2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CSc1[se]nnc1-c1ccc(Cl)cc1)Nc1ncn[nH]1
InChIInChI=1S/C12H9ClN6OSSe/c13-8-3-1-7(2-4-8)10-11(22-19-17-10)21-5-9(20)16-12-14-6-15-18-12/h1-4,6H,5H2,(H2,14,15,16,18,20)
InChIKeySYUMIHGNRMFJDW-UHFFFAOYSA-N
MW399.73 g/mol
LogP1.70
Rot. Bonds5

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

2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139219829) has the molecular formula C12H9ClN6OSSe and a molecular weight of 399.73 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139219829
Molecular FormulaC12H9ClN6OSSe
Molecular Weight399.73 g/mol
Exact Mass399.94
IUPAC Name2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CSc1[se]nnc1-c1ccc(Cl)cc1)Nc1ncn[nH]1
InChIInChI=1S/C12H9ClN6OSSe/c13-8-3-1-7(2-4-8)10-11(22-19-17-10)21-5-9(20)16-12-14-6-15-18-12/h1-4,6H,5H2,(H2,14,15,16,18,20)
InChIKeySYUMIHGNRMFJDW-UHFFFAOYSA-N
XLogP1.70
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 51.70
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-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-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219830
2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219831
2-[4-(3-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219834
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 25021160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139219829) is 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(CSc1[se]nnc1-c1ccc(Cl)cc1)Nc1ncn[nH]1.
What is the InChIKey of 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is SYUMIHGNRMFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6OSSe/c13-8-3-1-7(2-4-8)10-11(22-19-17-10)21-5-9(20)16-12-14-6-15-18-12/h1-4,6H,5H2,(H2,14,15,16,18,20).
What are the key properties of 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 399.73 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139219829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).