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

C11H12ClN3OS — CID 79527905

IUPAC4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCCc1nc(CSc2cc(Cl)ccc2N)no1
InChIInChI=1S/C11H12ClN3OS/c1-2-11-14-10(15-16-11)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6,13H2,1H3
InChIKeyQGHKCIGRTNSITE-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.16
Rot. Bonds4

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

4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 79527905) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID79527905
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCCc1nc(CSc2cc(Cl)ccc2N)no1
InChIInChI=1S/C11H12ClN3OS/c1-2-11-14-10(15-16-11)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6,13H2,1H3
InChIKeyQGHKCIGRTNSITE-UHFFFAOYSA-N
XLogP3.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.16
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-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79528473
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79143230
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
CID 79527782
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79527797
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79533353
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
(1S)-1-[5-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78933151
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43250867
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134181

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 79527905) is 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is CCc1nc(CSc2cc(Cl)ccc2N)no1.
What is the InChIKey of 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is QGHKCIGRTNSITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-11-14-10(15-16-11)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6,13H2,1H3.
What are the key properties of 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 269.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79527905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).