2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline

C15H13N3OS — CID 56970372

IUPAC2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline
SMILESNc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C15H13N3OS/c16-13-9-5-4-8-12(13)14-17-18-15(19-14)20-10-11-6-2-1-3-7-11/h1-9H,10,16H2
InChIKeyIORJIPAMCFZHNF-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.61
Rot. Bonds4

About 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline

2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline (PubChem CID 56970372) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline
PubChem CID56970372
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline
SMILESNc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C15H13N3OS/c16-13-9-5-4-8-12(13)14-17-18-15(19-14)20-10-11-6-2-1-3-7-11/h1-9H,10,16H2
InChIKeyIORJIPAMCFZHNF-UHFFFAOYSA-N
XLogP3.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline (CID 56970372) is 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline is Nc1ccccc1-c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is IORJIPAMCFZHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c16-13-9-5-4-8-12(13)14-17-18-15(19-14)20-10-11-6-2-1-3-7-11/h1-9H,10,16H2.
What are the key properties of 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline?
2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 283.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 56970372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).