2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine

C18H17ClN6O — CID 53179931

IUPAC2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1nnc2cc(-c3noc(-c4cccc(Cl)c4)n3)ccc21
InChIInChI=1S/C18H17ClN6O/c1-24(2)8-9-25-16-7-6-12(11-15(16)21-23-25)17-20-18(26-22-17)13-4-3-5-14(19)10-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyQJNJWUAIQNCBQO-UHFFFAOYSA-N
MW368.83 g/mol
LogP3.36
Rot. Bonds5

About 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine

2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine (PubChem CID 53179931) has the molecular formula C18H17ClN6O and a molecular weight of 368.83 g/mol. Its IUPAC name is 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
PubChem CID53179931
Molecular FormulaC18H17ClN6O
Molecular Weight368.83 g/mol
Exact Mass368.12
IUPAC Name2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1nnc2cc(-c3noc(-c4cccc(Cl)c4)n3)ccc21
InChIInChI=1S/C18H17ClN6O/c1-24(2)8-9-25-16-7-6-12(11-15(16)21-23-25)17-20-18(26-22-17)13-4-3-5-14(19)10-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyQJNJWUAIQNCBQO-UHFFFAOYSA-N
XLogP3.36
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine (CID 53179931) is 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1nnc2cc(-c3noc(-c4cccc(Cl)c4)n3)ccc21.
What is the InChIKey of 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is QJNJWUAIQNCBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O/c1-24(2)8-9-25-16-7-6-12(11-15(16)21-23-25)17-20-18(26-22-17)13-4-3-5-14(19)10-13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 368.83 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 53179931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).