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

C12H14ClN3O2S — CID 107837079

IUPAC3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESNCCC(O)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C12H14ClN3O2S/c13-8-1-3-9(4-2-8)19-7-11-15-12(18-16-11)10(17)5-6-14/h1-4,10,17H,5-7,14H2
InChIKeyMUSHLJVWQCLXRJ-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.40
Rot. Bonds6

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

3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 107837079) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID107837079
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESNCCC(O)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C12H14ClN3O2S/c13-8-1-3-9(4-2-8)19-7-11-15-12(18-16-11)10(17)5-6-14/h1-4,10,17H,5-7,14H2
InChIKeyMUSHLJVWQCLXRJ-UHFFFAOYSA-N
XLogP2.40
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol with MolForge

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Related Compounds

(1S)-3-amino-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837059
3-amino-1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837058
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 66144794
3-amino-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107836623
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685902
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146
(1S)-3-amino-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006948
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 107837079) is 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol is NCCC(O)c1nc(CSc2ccc(Cl)cc2)no1.
What is the InChIKey of 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is MUSHLJVWQCLXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-8-1-3-9(4-2-8)19-7-11-15-12(18-16-11)10(17)5-6-14/h1-4,10,17H,5-7,14H2.
What are the key properties of 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 299.78 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 107837079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).