4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

C16H15N3OS — CID 79126709

IUPAC4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C16H15N3OS/c1-11-7-8-13(17)14(9-11)21-10-15-18-16(19-20-15)12-5-3-2-4-6-12/h2-9H,10,17H2,1H3
InChIKeyWXSARYOCWMCIQP-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.92
Rot. Bonds4

About 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79126709) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79126709
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C16H15N3OS/c1-11-7-8-13(17)14(9-11)21-10-15-18-16(19-20-15)12-5-3-2-4-6-12/h2-9H,10,17H2,1H3
InChIKeyWXSARYOCWMCIQP-UHFFFAOYSA-N
XLogP3.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.92
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 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79126709) is 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1ccc(N)c(SCc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is WXSARYOCWMCIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-7-8-13(17)14(9-11)21-10-15-18-16(19-20-15)12-5-3-2-4-6-12/h2-9H,10,17H2,1H3.
What are the key properties of 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 297.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79126709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).