2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide

C23H17ClN6O3 — CID 171770305

IUPAC2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H17ClN6O3/c24-17-5-3-4-15(12-17)13-29(18-10-8-16(9-11-18)22-25-23(32)33-27-22)21(31)14-30-20-7-2-1-6-19(20)26-28-30/h1-12H,13-14H2,(H,25,27,32)
InChIKeyGSUIKGPTTAWCJZ-UHFFFAOYSA-N
MW460.88 g/mol
LogP3.66
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide (PubChem CID 171770305) has the molecular formula C23H17ClN6O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
PubChem CID171770305
Molecular FormulaC23H17ClN6O3
Molecular Weight460.88 g/mol
Exact Mass460.11
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H17ClN6O3/c24-17-5-3-4-15(12-17)13-29(18-10-8-16(9-11-18)22-25-23(32)33-27-22)21(31)14-30-20-7-2-1-6-19(20)26-28-30/h1-12H,13-14H2,(H,25,27,32)
InChIKeyGSUIKGPTTAWCJZ-UHFFFAOYSA-N
XLogP3.66
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide (CID 171770305) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide is O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The InChIKey is GSUIKGPTTAWCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O3/c24-17-5-3-4-15(12-17)13-29(18-10-8-16(9-11-18)22-25-23(32)33-27-22)21(31)14-30-20-7-2-1-6-19(20)26-28-30/h1-12H,13-14H2,(H,25,27,32).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide has a molecular weight of 460.88 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 171770305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).