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

C13H16BrN3OS — CID 82841022

IUPAC3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2ccc(N)cc2Br)no1
InChIInChI=1S/C13H16BrN3OS/c1-8(2)5-13-16-12(17-18-13)7-19-11-4-3-9(15)6-10(11)14/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyOKMQXAHSZFMAGJ-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.91
Rot. Bonds5

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

3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 82841022) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID82841022
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2ccc(N)cc2Br)no1
InChIInChI=1S/C13H16BrN3OS/c1-8(2)5-13-16-12(17-18-13)7-19-11-4-3-9(15)6-10(11)14/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyOKMQXAHSZFMAGJ-UHFFFAOYSA-N
XLogP3.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.91
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

4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79143230
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
CID 114218156
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
CID 114218157
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 82840862
3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43304587
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503
5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249999
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 82841022) is 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is CC(C)Cc1nc(CSc2ccc(N)cc2Br)no1.
What is the InChIKey of 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is OKMQXAHSZFMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8(2)5-13-16-12(17-18-13)7-19-11-4-3-9(15)6-10(11)14/h3-4,6,8H,5,7,15H2,1-2H3.
What are the key properties of 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 342.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 82841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).