2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one

C11H10N4OSSe — CID 127026691

IUPAC2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C11H10N4OSSe/c1-2-17-11-12-10(13-14-11)15-9(16)7-5-3-4-6-8(7)18-15/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyFTIYTIAQEAORAJ-UHFFFAOYSA-N
MW325.26 g/mol
LogP1.28
Rot. Bonds3

About 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one

2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (PubChem CID 127026691) has the molecular formula C11H10N4OSSe and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
PubChem CID127026691
Molecular FormulaC11H10N4OSSe
Molecular Weight325.26 g/mol
Exact Mass325.97
IUPAC Name2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C11H10N4OSSe/c1-2-17-11-12-10(13-14-11)15-9(16)7-5-3-4-6-8(7)18-15/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyFTIYTIAQEAORAJ-UHFFFAOYSA-N
XLogP1.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (CID 127026691) is 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is CCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1.
What is the InChIKey of 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The InChIKey is FTIYTIAQEAORAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OSSe/c1-2-17-11-12-10(13-14-11)15-9(16)7-5-3-4-6-8(7)18-15/h3-6H,2H2,1H3,(H,12,13,14).
What are the key properties of 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one has a molecular weight of 325.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 127026691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).