3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C15H11Cl2N3O — CID 61399115

IUPAC3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(Cc3cccc(Cl)c3)no2)c(Cl)c1
InChIInChI=1S/C15H11Cl2N3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-5-4-11(18)8-13(12)17/h1-6,8H,7,18H2
InChIKeyLLFHVUREXCXDMN-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.22
Rot. Bonds3

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

3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 61399115) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID61399115
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(Cc3cccc(Cl)c3)no2)c(Cl)c1
InChIInChI=1S/C15H11Cl2N3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-5-4-11(18)8-13(12)17/h1-6,8H,7,18H2
InChIKeyLLFHVUREXCXDMN-UHFFFAOYSA-N
XLogP4.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62330603
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 43329960
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 62828456
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 63614342
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 60893719
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011336
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 60837583
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 43329946
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670458

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 61399115) is 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(Cc3cccc(Cl)c3)no2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LLFHVUREXCXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-5-4-11(18)8-13(12)17/h1-6,8H,7,18H2.
What are the key properties of 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 320.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 61399115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).