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

C13H16ClN3OS — CID 43304587

IUPAC3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2c(N)cccc2Cl)no1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)6-12-16-11(17-18-12)7-19-13-9(14)4-3-5-10(13)15/h3-5,8H,6-7,15H2,1-2H3
InChIKeyAZTSZARUXXWMGK-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.80
Rot. Bonds5

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

3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 43304587) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID43304587
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2c(N)cccc2Cl)no1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)6-12-16-11(17-18-12)7-19-13-9(14)4-3-5-10(13)15/h3-5,8H,6-7,15H2,1-2H3
InChIKeyAZTSZARUXXWMGK-UHFFFAOYSA-N
XLogP3.80
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline
CID 43304518
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79143230
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249999
3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 51077167
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79527905

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 43304587) is 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is CC(C)Cc1nc(CSc2c(N)cccc2Cl)no1.
What is the InChIKey of 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is AZTSZARUXXWMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)6-12-16-11(17-18-12)7-19-13-9(14)4-3-5-10(13)15/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 297.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43304587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).