3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline

C15H12ClN3OS — CID 106847325

IUPAC3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCSc1ccc(-c2noc(-c3cc(N)cc(Cl)c3)n2)cc1
InChIInChI=1S/C15H12ClN3OS/c1-21-13-4-2-9(3-5-13)14-18-15(20-19-14)10-6-11(16)8-12(17)7-10/h2-8H,17H2,1H3
InChIKeyCQCWSEAHSHKXPJ-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.36
Rot. Bonds3

About 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline

3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 106847325) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID106847325
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCSc1ccc(-c2noc(-c3cc(N)cc(Cl)c3)n2)cc1
InChIInChI=1S/C15H12ClN3OS/c1-21-13-4-2-9(3-5-13)14-18-15(20-19-14)10-6-11(16)8-12(17)7-10/h2-8H,17H2,1H3
InChIKeyCQCWSEAHSHKXPJ-UHFFFAOYSA-N
XLogP4.36
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847320
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564
2-methyl-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106850093
2-amino-4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888710
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
5-(3-chlorophenyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 17370674
3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790086
4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 106847325) is 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline is CSc1ccc(-c2noc(-c3cc(N)cc(Cl)c3)n2)cc1.
What is the InChIKey of 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CQCWSEAHSHKXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c1-21-13-4-2-9(3-5-13)14-18-15(20-19-14)10-6-11(16)8-12(17)7-10/h2-8H,17H2,1H3.
What are the key properties of 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 317.80 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 106847325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).