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

C10H11ClN3OS+ — CID 9170686

IUPAC[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium
SMILES[NH3+]Cc1nnc(SCc2cccc(Cl)c2)o1
InChIInChI=1S/C10H10ClN3OS/c11-8-3-1-2-7(4-8)6-16-10-14-13-9(5-12)15-10/h1-4H,5-6,12H2/p+1
InChIKeyZYGNSWNYPFAPIF-UHFFFAOYSA-O
MW256.74 g/mol
LogP1.76
Rot. Bonds4

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

[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium (PubChem CID 9170686) has the molecular formula C10H11ClN3OS+ and a molecular weight of 256.74 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium
PubChem CID9170686
Molecular FormulaC10H11ClN3OS+
Molecular Weight256.74 g/mol
Exact Mass256.03
IUPAC Name[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium
SMILES[NH3+]Cc1nnc(SCc2cccc(Cl)c2)o1
InChIInChI=1S/C10H10ClN3OS/c11-8-3-1-2-7(4-8)6-16-10-14-13-9(5-12)15-10/h1-4H,5-6,12H2/p+1
InChIKeyZYGNSWNYPFAPIF-UHFFFAOYSA-O
XLogP1.76
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170699
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 4265893
[(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44665081
2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
2-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60520620
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 28563619
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-[(3-chlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole
CID 164890357

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium?
The IUPAC name of [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium (CID 9170686) is [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium.
What is the SMILES notation for [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium?
The canonical SMILES for [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium is [NH3+]Cc1nnc(SCc2cccc(Cl)c2)o1.
What is the InChIKey of [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium?
The InChIKey is ZYGNSWNYPFAPIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10ClN3OS/c11-8-3-1-2-7(4-8)6-16-10-14-13-9(5-12)15-10/h1-4H,5-6,12H2/p+1.
What are the key properties of [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium?
[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium has a molecular weight of 256.74 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium is sourced from PubChem (CID 9170686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).