2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline

C9H8ClN3OS — CID 79149109

IUPAC2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ncno2)cc1Cl
InChIInChI=1S/C9H8ClN3OS/c10-7-3-6(1-2-8(7)11)15-4-9-12-5-13-14-9/h1-3,5H,4,11H2
InChIKeyWMZQRDRXSIUDCF-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline

2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline (PubChem CID 79149109) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
PubChem CID79149109
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ncno2)cc1Cl
InChIInChI=1S/C9H8ClN3OS/c10-7-3-6(1-2-8(7)11)15-4-9-12-5-13-14-9/h1-3,5H,4,11H2
InChIKeyWMZQRDRXSIUDCF-UHFFFAOYSA-N
XLogP2.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline (CID 79149109) is 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ncno2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
The InChIKey is WMZQRDRXSIUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-7-3-6(1-2-8(7)11)15-4-9-12-5-13-14-9/h1-3,5H,4,11H2.
What are the key properties of 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline has a molecular weight of 241.70 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79149109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).