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

C16H15N3OS — CID 106847232

IUPAC2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCSc1ccc(-c2noc(-c3ccc(N)c(C)c3)n2)cc1
InChIInChI=1S/C16H15N3OS/c1-10-9-12(5-8-14(10)17)16-18-15(19-20-16)11-3-6-13(21-2)7-4-11/h3-9H,17H2,1-2H3
InChIKeyYCMLPEQAJKJCER-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.02
Rot. Bonds3

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

2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 106847232) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID106847232
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCSc1ccc(-c2noc(-c3ccc(N)c(C)c3)n2)cc1
InChIInChI=1S/C16H15N3OS/c1-10-9-12(5-8-14(10)17)16-18-15(19-20-16)11-3-6-13(21-2)7-4-11/h3-9H,17H2,1-2H3
InChIKeyYCMLPEQAJKJCER-UHFFFAOYSA-N
XLogP4.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106850093
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847320
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 43514837
2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 86257239
3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847325
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 107916360
4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885829
4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 102949476
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
2-methyl-6-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136673874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 106847232) is 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline is CSc1ccc(-c2noc(-c3ccc(N)c(C)c3)n2)cc1.
What is the InChIKey of 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is YCMLPEQAJKJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-9-12(5-8-14(10)17)16-18-15(19-20-16)11-3-6-13(21-2)7-4-11/h3-9H,17H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 297.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 106847232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).