4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride

C13H17Cl2N3OS — CID 44660989

IUPAC4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
SMILES[Cl-].[NH3+]CCCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H16ClN3OS.ClH/c14-11-6-4-10(5-7-11)9-19-13-17-16-12(18-13)3-1-2-8-15;/h4-7H,1-3,8-9,15H2;1H
InChIKeyJCFDNFZWUCESJF-UHFFFAOYSA-N
MW334.27 g/mol
LogP-0.42
Rot. Bonds7

About 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride

4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride (PubChem CID 44660989) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
PubChem CID44660989
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
SMILES[Cl-].[NH3+]CCCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H16ClN3OS.ClH/c14-11-6-4-10(5-7-11)9-19-13-17-16-12(18-13)3-1-2-8-15;/h4-7H,1-3,8-9,15H2;1H
InChIKeyJCFDNFZWUCESJF-UHFFFAOYSA-N
XLogP-0.42
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170743
3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170759
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride
CID 44661017
[4-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005470
2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
CID 71406063
5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
CID 44662606
[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170686
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6971143
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride
CID 44661363
2-[(4-chlorophenyl)methylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazole
CID 126012484

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride?
The IUPAC name of 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride (CID 44660989) is 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride?
The canonical SMILES for 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride is [Cl-].[NH3+]CCCCc1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride?
The InChIKey is JCFDNFZWUCESJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS.ClH/c14-11-6-4-10(5-7-11)9-19-13-17-16-12(18-13)3-1-2-8-15;/h4-7H,1-3,8-9,15H2;1H.
What are the key properties of 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride?
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride has a molecular weight of 334.27 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride is sourced from PubChem (CID 44660989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).