3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole

C16H12BrClN2O — CID 62828779

IUPAC3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
SMILESClC(c1ccccc1)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C16H12BrClN2O/c17-13-9-5-4-8-12(13)10-14-19-16(21-20-14)15(18)11-6-2-1-3-7-11/h1-9,15H,10H2
InChIKeyLQKOKTTVSZEWFT-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.75
Rot. Bonds4

About 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole

3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole (PubChem CID 62828779) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
PubChem CID62828779
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
SMILESClC(c1ccccc1)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C16H12BrClN2O/c17-13-9-5-4-8-12(13)10-14-19-16(21-20-14)15(18)11-6-2-1-3-7-11/h1-9,15H,10H2
InChIKeyLQKOKTTVSZEWFT-UHFFFAOYSA-N
XLogP4.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 55118702
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 55118607
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352544
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792
5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134538
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
(R)-(3-benzyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine
CID 29272835
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 62828456

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole (CID 62828779) is 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole is ClC(c1ccccc1)c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is LQKOKTTVSZEWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c17-13-9-5-4-8-12(13)10-14-19-16(21-20-14)15(18)11-6-2-1-3-7-11/h1-9,15H,10H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 363.64 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 62828779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).