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

C16H15N3OS — CID 65345616

IUPAC3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1cccc(Cc2nc(CSc3ccccc3)no2)c1
InChIInChI=1S/C16H15N3OS/c17-13-6-4-5-12(9-13)10-16-18-15(19-20-16)11-21-14-7-2-1-3-8-14/h1-9H,10-11,17H2
InChIKeyOAKRLFBAIHJBHJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.53
Rot. Bonds5

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

3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 65345616) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID65345616
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1cccc(Cc2nc(CSc3ccccc3)no2)c1
InChIInChI=1S/C16H15N3OS/c17-13-6-4-5-12(9-13)10-16-18-15(19-20-16)11-21-14-7-2-1-3-8-14/h1-9H,10-11,17H2
InChIKeyOAKRLFBAIHJBHJ-UHFFFAOYSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.53
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-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345871
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
CID 66354741
3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340260
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
4-methyl-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65144041
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134305

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 65345616) is 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1cccc(Cc2nc(CSc3ccccc3)no2)c1.
What is the InChIKey of 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is OAKRLFBAIHJBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-13-6-4-5-12(9-13)10-16-18-15(19-20-16)11-21-14-7-2-1-3-8-14/h1-9H,10-11,17H2.
What are the key properties of 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 297.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 65345616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).