3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline

C15H12FN3OS — CID 66067659

IUPAC3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(CSc3cccc(F)c3)no2)c1
InChIInChI=1S/C15H12FN3OS/c16-11-4-2-6-13(8-11)21-9-14-18-15(20-19-14)10-3-1-5-12(17)7-10/h1-8H,9,17H2
InChIKeyCSXRICJDBUYYHZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.75
Rot. Bonds4

About 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline

3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 66067659) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID66067659
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(CSc3cccc(F)c3)no2)c1
InChIInChI=1S/C15H12FN3OS/c16-11-4-2-6-13(8-11)21-9-14-18-15(20-19-14)10-3-1-5-12(17)7-10/h1-8H,9,17H2
InChIKeyCSXRICJDBUYYHZ-UHFFFAOYSA-N
XLogP3.75
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.75
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

4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66067859
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66142384
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 66069584
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66073148
1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845770
N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66073373
(1S)-3-amino-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837059
N-cyclopropyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66070877
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline (CID 66067659) is 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(CSc3cccc(F)c3)no2)c1.
What is the InChIKey of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CSXRICJDBUYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-11-4-2-6-13(8-11)21-9-14-18-15(20-19-14)10-3-1-5-12(17)7-10/h1-8H,9,17H2.
What are the key properties of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline?
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 301.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 66067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).