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

C14H16N4OSSe — CID 127025851

IUPAC2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C14H16N4OSSe/c1-2-3-6-9-20-14-15-13(16-17-14)18-12(19)10-7-4-5-8-11(10)21-18/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17)
InChIKeyKEUMUKOTHIXVFS-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.45
Rot. Bonds6

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

2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (PubChem CID 127025851) has the molecular formula C14H16N4OSSe and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
PubChem CID127025851
Molecular FormulaC14H16N4OSSe
Molecular Weight367.34 g/mol
Exact Mass368.02
IUPAC Name2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C14H16N4OSSe/c1-2-3-6-9-20-14-15-13(16-17-14)18-12(19)10-7-4-5-8-11(10)21-18/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17)
InChIKeyKEUMUKOTHIXVFS-UHFFFAOYSA-N
XLogP2.45
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.45
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-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (CID 127025851) is 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is CCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1.
What is the InChIKey of 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The InChIKey is KEUMUKOTHIXVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OSSe/c1-2-3-6-9-20-14-15-13(16-17-14)18-12(19)10-7-4-5-8-11(10)21-18/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one has a molecular weight of 367.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 127025851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).