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

C10H10ClN3OS — CID 79133815

IUPAC4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1noc(CSc2cc(N)ccc2Cl)n1
InChIInChI=1S/C10H10ClN3OS/c1-6-13-10(15-14-6)5-16-9-4-7(12)2-3-8(9)11/h2-4H,5,12H2,1H3
InChIKeyHGCFDXKBRLSGMS-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.91
Rot. Bonds3

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

4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79133815) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79133815
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1noc(CSc2cc(N)ccc2Cl)n1
InChIInChI=1S/C10H10ClN3OS/c1-6-13-10(15-14-6)5-16-9-4-7(12)2-3-8(9)11/h2-4H,5,12H2,1H3
InChIKeyHGCFDXKBRLSGMS-UHFFFAOYSA-N
XLogP2.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.91
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

3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134181
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134305
5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43304327
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline
CID 23397259
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-2-amine
CID 43302152

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79133815) is 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1noc(CSc2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is HGCFDXKBRLSGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-6-13-10(15-14-6)5-16-9-4-7(12)2-3-8(9)11/h2-4H,5,12H2,1H3.
What are the key properties of 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 255.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).