[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium

C17H16Cl2N3OS+ — CID 4917426

IUPAC[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
SMILES[NH3+]C(Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H15Cl2N3OS/c18-13-7-6-12(14(19)9-13)10-24-17-22-21-16(23-17)15(20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10,20H2/p+1
InChIKeyXOEQHQLIMFIEKC-UHFFFAOYSA-O
MW381.31 g/mol
LogP4.19
Rot. Bonds6

About [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium

[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium (PubChem CID 4917426) has the molecular formula C17H16Cl2N3OS+ and a molecular weight of 381.31 g/mol. Its IUPAC name is [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium.

Molecular Properties

Compound Name[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
PubChem CID4917426
Molecular FormulaC17H16Cl2N3OS+
Molecular Weight381.31 g/mol
Exact Mass380.04
IUPAC Name[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
SMILES[NH3+]C(Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H15Cl2N3OS/c18-13-7-6-12(14(19)9-13)10-24-17-22-21-16(23-17)15(20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10,20H2/p+1
InChIKeyXOEQHQLIMFIEKC-UHFFFAOYSA-O
XLogP4.19
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium with MolForge

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Related Compounds

[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 6956006
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663339
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 937082
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 9399434
[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
CID 4918840
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
CID 3135926
[(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44665081
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
The IUPAC name of [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium (CID 4917426) is [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium.
What is the SMILES notation for [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
The canonical SMILES for [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium is [NH3+]C(Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
The InChIKey is XOEQHQLIMFIEKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15Cl2N3OS/c18-13-7-6-12(14(19)9-13)10-24-17-22-21-16(23-17)15(20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10,20H2/p+1.
What are the key properties of [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium has a molecular weight of 381.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium is sourced from PubChem (CID 4917426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).