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

C15H18N4OSSe — CID 127025852

IUPAC2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C15H18N4OSSe/c1-2-3-4-7-10-21-15-16-14(17-18-15)19-13(20)11-8-5-6-9-12(11)22-19/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17,18)
InChIKeyYIDQGHGWQQNDLB-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.84
Rot. Bonds7

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

2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (PubChem CID 127025852) has the molecular formula C15H18N4OSSe and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
PubChem CID127025852
Molecular FormulaC15H18N4OSSe
Molecular Weight381.36 g/mol
Exact Mass382.04
IUPAC Name2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
SMILESCCCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C15H18N4OSSe/c1-2-3-4-7-10-21-15-16-14(17-18-15)19-13(20)11-8-5-6-9-12(11)22-19/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17,18)
InChIKeyYIDQGHGWQQNDLB-UHFFFAOYSA-N
XLogP2.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.84
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-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one (CID 127025852) is 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is CCCCCCSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1.
What is the InChIKey of 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
The InChIKey is YIDQGHGWQQNDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OSSe/c1-2-3-4-7-10-21-15-16-14(17-18-15)19-13(20)11-8-5-6-9-12(11)22-19/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one?
2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one has a molecular weight of 381.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 127025852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).