1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C13H15Cl2N3OS — CID 43452599

IUPAC1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C13H15Cl2N3OS/c1-20-5-4-11(16)13-17-12(18-19-13)6-8-2-3-9(14)7-10(8)15/h2-3,7,11H,4-6,16H2,1H3
InChIKeyNWQFLRIHCXTZBD-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.72
Rot. Bonds6

About 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 43452599) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID43452599
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C13H15Cl2N3OS/c1-20-5-4-11(16)13-17-12(18-19-13)6-8-2-3-9(14)7-10(8)15/h2-3,7,11H,4-6,16H2,1H3
InChIKeyNWQFLRIHCXTZBD-UHFFFAOYSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470442
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900000
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93259654
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217
3-methylsulfanyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55079446
3-methylsulfanyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43670404
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346765
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688930
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 79405955
(1R)-1-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909543

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 43452599) is 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc(Cc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is NWQFLRIHCXTZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS/c1-20-5-4-11(16)13-17-12(18-19-13)6-8-2-3-9(14)7-10(8)15/h2-3,7,11H,4-6,16H2,1H3.
What are the key properties of 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 43452599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).