3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol

C12H15N3O2S — CID 65143943

IUPAC3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESNC(CCO)c1nc(CSc2ccccc2)no1
InChIInChI=1S/C12H15N3O2S/c13-10(6-7-16)12-14-11(15-17-12)8-18-9-4-2-1-3-5-9/h1-5,10,16H,6-8,13H2
InChIKeyIOWAORRKSVBOCL-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.74
Rot. Bonds6

About 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol

3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 65143943) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID65143943
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESNC(CCO)c1nc(CSc2ccccc2)no1
InChIInChI=1S/C12H15N3O2S/c13-10(6-7-16)12-14-11(15-17-12)8-18-9-4-2-1-3-5-9/h1-5,10,16H,6-8,13H2
InChIKeyIOWAORRKSVBOCL-UHFFFAOYSA-N
XLogP1.74
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
3-amino-3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 61229704
3-amino-3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 63638396

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 65143943) is 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is NC(CCO)c1nc(CSc2ccccc2)no1.
What is the InChIKey of 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is IOWAORRKSVBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-10(6-7-16)12-14-11(15-17-12)8-18-9-4-2-1-3-5-9/h1-5,10,16H,6-8,13H2.
What are the key properties of 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 265.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 65143943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).