4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C11H12BrN3OS — CID 65131124

IUPAC4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCSCc1noc(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C11H12BrN3OS/c1-2-17-6-10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-5H,2,6,13H2,1H3
InChIKeyZXZARQNWLRRTAD-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.33
Rot. Bonds4

About 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65131124) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65131124
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCSCc1noc(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C11H12BrN3OS/c1-2-17-6-10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-5H,2,6,13H2,1H3
InChIKeyZXZARQNWLRRTAD-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65131124) is 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is CCSCc1noc(-c2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ZXZARQNWLRRTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-2-17-6-10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-5H,2,6,13H2,1H3.
What are the key properties of 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 314.21 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65131124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).