3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C12H14N4O3S — CID 43525364

IUPAC3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCCC(N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C12H14N4O3S/c1-20-7-6-10(13)12-14-11(15-19-12)8-2-4-9(5-3-8)16(17)18/h2-5,10H,6-7,13H2,1H3
InChIKeyZVJWQWZKZDVFAB-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.40
Rot. Bonds6

About 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 43525364) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID43525364
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCCC(N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C12H14N4O3S/c1-20-7-6-10(13)12-14-11(15-19-12)8-2-4-9(5-3-8)16(17)18/h2-5,10H,6-7,13H2,1H3
InChIKeyZVJWQWZKZDVFAB-UHFFFAOYSA-N
XLogP2.40
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136809961
4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 43525364) is 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CSCCC(N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is ZVJWQWZKZDVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-20-7-6-10(13)12-14-11(15-19-12)8-2-4-9(5-3-8)16(17)18/h2-5,10H,6-7,13H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 294.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 43525364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).