3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine

C11H12ClN3OS — CID 39369238

IUPAC3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
SMILESNCCCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H12ClN3OS/c12-9-4-2-8(3-5-9)10-14-15-11(16-10)17-7-1-6-13/h2-5H,1,6-7,13H2
InChIKeyLFGMWYUBGSYLBB-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.83
Rot. Bonds5

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

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine (PubChem CID 39369238) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
PubChem CID39369238
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
SMILESNCCCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H12ClN3OS/c12-9-4-2-8(3-5-9)10-14-15-11(16-10)17-7-1-6-13/h2-5H,1,6-7,13H2
InChIKeyLFGMWYUBGSYLBB-UHFFFAOYSA-N
XLogP2.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39357852
2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55882412
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 18130345
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
CID 166291837

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine (CID 39369238) is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine is NCCCSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine?
The InChIKey is LFGMWYUBGSYLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-9-4-2-8(3-5-9)10-14-15-11(16-10)17-7-1-6-13/h2-5H,1,6-7,13H2.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine?
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine has a molecular weight of 269.76 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine is sourced from PubChem (CID 39369238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).