4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline

C15H11BrClN3O — CID 62828456

IUPAC4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
SMILESNc1ccc(-c2nc(Cc3ccccc3Br)no2)c(Cl)c1
InChIInChI=1S/C15H11BrClN3O/c16-12-4-2-1-3-9(12)7-14-19-15(21-20-14)11-6-5-10(18)8-13(11)17/h1-6,8H,7,18H2
InChIKeyWCSHXCDBGIDVGL-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.33
Rot. Bonds3

About 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline

4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline (PubChem CID 62828456) has the molecular formula C15H11BrClN3O and a molecular weight of 364.63 g/mol. Its IUPAC name is 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline.

Molecular Properties

Compound Name4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
PubChem CID62828456
Molecular FormulaC15H11BrClN3O
Molecular Weight364.63 g/mol
Exact Mass362.98
IUPAC Name4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
SMILESNc1ccc(-c2nc(Cc3ccccc3Br)no2)c(Cl)c1
InChIInChI=1S/C15H11BrClN3O/c16-12-4-2-1-3-9(12)7-14-19-15(21-20-14)11-6-5-10(18)8-13(11)17/h1-6,8H,7,18H2
InChIKeyWCSHXCDBGIDVGL-UHFFFAOYSA-N
XLogP4.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline 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

3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61399115
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62330603
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637
4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63654384
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62100293
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 61399103
2-chloro-6-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 107050642
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 103083253
5-(2-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 874813
5-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259856

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The IUPAC name of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline (CID 62828456) is 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline.
What is the SMILES notation for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The canonical SMILES for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline is Nc1ccc(-c2nc(Cc3ccccc3Br)no2)c(Cl)c1.
What is the InChIKey of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The InChIKey is WCSHXCDBGIDVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O/c16-12-4-2-1-3-9(12)7-14-19-15(21-20-14)11-6-5-10(18)8-13(11)17/h1-6,8H,7,18H2.
What are the key properties of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline has a molecular weight of 364.63 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline is sourced from PubChem (CID 62828456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).