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

C16H15N3OS — CID 43303046

IUPAC3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H15N3OS/c1-11-9-13(17)7-8-14(11)21-10-15-18-16(19-20-15)12-5-3-2-4-6-12/h2-9H,10,17H2,1H3
InChIKeyWSRNAPHFRDVPAS-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.92
Rot. Bonds4

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

3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303046) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID43303046
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H15N3OS/c1-11-9-13(17)7-8-14(11)21-10-15-18-16(19-20-15)12-5-3-2-4-6-12/h2-9H,10,17H2,1H3
InChIKeyWSRNAPHFRDVPAS-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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Related Compounds

3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302926
3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960
4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79126709
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
CID 114218157
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140693
5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8731229
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrazin-2-amine
CID 106678763
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-2-amine
CID 43250103

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 43303046) is 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1cc(N)ccc1SCc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is WSRNAPHFRDVPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-9-13(17)7-8-14(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 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-methyl-4-[(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 3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).