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

C12H12N4OSSe — CID 127025848

IUPAC2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C12H12N4OSSe/c1-2-7-18-12-13-11(14-15-12)16-10(17)8-5-3-4-6-9(8)19-16/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyPRNJOSYCDNOHDN-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.67
Rot. Bonds4

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

2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (PubChem CID 127025848) has the molecular formula C12H12N4OSSe and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
PubChem CID127025848
Molecular FormulaC12H12N4OSSe
Molecular Weight339.28 g/mol
Exact Mass339.99
IUPAC Name2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C12H12N4OSSe/c1-2-7-18-12-13-11(14-15-12)16-10(17)8-5-3-4-6-9(8)19-16/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyPRNJOSYCDNOHDN-UHFFFAOYSA-N
XLogP1.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.67
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-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (CID 127025848) is 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is CCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1.
What is the InChIKey of 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The InChIKey is PRNJOSYCDNOHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OSSe/c1-2-7-18-12-13-11(14-15-12)16-10(17)8-5-3-4-6-9(8)19-16/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one has a molecular weight of 339.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 127025848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).