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

C13H14N4OSSe — CID 127028947

IUPAC2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C13H14N4OSSe/c1-2-3-8-19-13-14-12(15-16-13)17-11(18)9-6-4-5-7-10(9)20-17/h4-7H,2-3,8H2,1H3,(H,14,15,16)
InChIKeyLFKSLQRNRKTQSY-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.06
Rot. Bonds5

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

2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (PubChem CID 127028947) has the molecular formula C13H14N4OSSe and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
PubChem CID127028947
Molecular FormulaC13H14N4OSSe
Molecular Weight353.31 g/mol
Exact Mass354.01
IUPAC Name2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C13H14N4OSSe/c1-2-3-8-19-13-14-12(15-16-13)17-11(18)9-6-4-5-7-10(9)20-17/h4-7H,2-3,8H2,1H3,(H,14,15,16)
InChIKeyLFKSLQRNRKTQSY-UHFFFAOYSA-N
XLogP2.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (CID 127028947) is 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is CCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1.
What is the InChIKey of 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The InChIKey is LFKSLQRNRKTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OSSe/c1-2-3-8-19-13-14-12(15-16-13)17-11(18)9-6-4-5-7-10(9)20-17/h4-7H,2-3,8H2,1H3,(H,14,15,16).
What are the key properties of 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one has a molecular weight of 353.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 127028947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).