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

C15H12ClN3OS — CID 43248934

IUPAC2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)15-18-14(19-20-15)9-21-13-8-4-3-7-12(13)17/h1-8H,9,17H2
InChIKeyPDEJIGHZRLXIMS-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.26
Rot. Bonds4

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

2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 43248934) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID43248934
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)15-18-14(19-20-15)9-21-13-8-4-3-7-12(13)17/h1-8H,9,17H2
InChIKeyPDEJIGHZRLXIMS-UHFFFAOYSA-N
XLogP4.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661609
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66142384
5-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66140184
5-(2-chlorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661714
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
5-(2-chlorophenyl)-3-[(1-ethylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574980
5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 43052763
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 66094839
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 12551367
5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661676
5-(2-chlorophenyl)-3-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661727

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 43248934) is 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is Nc1ccccc1SCc1noc(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is PDEJIGHZRLXIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)15-18-14(19-20-15)9-21-13-8-4-3-7-12(13)17/h1-8H,9,17H2.
What are the key properties of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 317.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43248934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).