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

C13H9N7OSSe — CID 139219830

IUPAC2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESN#Cc1ccc(-c2nn[se]c2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H9N7OSSe/c14-5-8-1-3-9(4-2-8)11-12(23-20-18-11)22-6-10(21)17-13-15-7-16-19-13/h1-4,7H,6H2,(H2,15,16,17,19,21)
InChIKeyUIZMIPCSOBKRQJ-UHFFFAOYSA-N
MW390.29 g/mol
LogP0.92
Rot. Bonds5

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

2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139219830) has the molecular formula C13H9N7OSSe and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139219830
Molecular FormulaC13H9N7OSSe
Molecular Weight390.29 g/mol
Exact Mass390.98
IUPAC Name2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESN#Cc1ccc(-c2nn[se]c2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H9N7OSSe/c14-5-8-1-3-9(4-2-8)11-12(23-20-18-11)22-6-10(21)17-13-15-7-16-19-13/h1-4,7H,6H2,(H2,15,16,17,19,21)
InChIKeyUIZMIPCSOBKRQJ-UHFFFAOYSA-N
XLogP0.92
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-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-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
2-[4-(3-nitrophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219835

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139219830) is 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is N#Cc1ccc(-c2nn[se]c2SCC(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is UIZMIPCSOBKRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7OSSe/c14-5-8-1-3-9(4-2-8)11-12(23-20-18-11)22-6-10(21)17-13-15-7-16-19-13/h1-4,7H,6H2,(H2,15,16,17,19,21).
What are the key properties of 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 390.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139219830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).