5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide

C21H16BrClN4O2 — CID 1108421

IUPAC5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1
InChIInChI=1S/C21H16BrClN4O2/c1-2-29-16-7-5-15(6-8-16)27-25-19-10-4-14(12-20(19)26-27)24-21(28)17-11-13(22)3-9-18(17)23/h3-12H,2H2,1H3,(H,24,28)
InChIKeyCOJSLJWZYKNUMH-UHFFFAOYSA-N
MW471.74 g/mol
LogP5.49
Rot. Bonds5

About 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide

5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide (PubChem CID 1108421) has the molecular formula C21H16BrClN4O2 and a molecular weight of 471.74 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
PubChem CID1108421
Molecular FormulaC21H16BrClN4O2
Molecular Weight471.74 g/mol
Exact Mass470.01
IUPAC Name5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1
InChIInChI=1S/C21H16BrClN4O2/c1-2-29-16-7-5-15(6-8-16)27-25-19-10-4-14(12-20(19)26-27)24-21(28)17-11-13(22)3-9-18(17)23/h3-12H,2H2,1H3,(H,24,28)
InChIKeyCOJSLJWZYKNUMH-UHFFFAOYSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395606
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]naphthalene-2-carboxamide
CID 15993722
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]acetamide
CID 17219947
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-iodofuran-2-carboxamide
CID 4550875
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 17219939
3-butan-2-yloxy-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 17219936
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3886890
2,5-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219665
5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 4039694
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide (CID 1108421) is 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is COJSLJWZYKNUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O2/c1-2-29-16-7-5-15(6-8-16)27-25-19-10-4-14(12-20(19)26-27)24-21(28)17-11-13(22)3-9-18(17)23/h3-12H,2H2,1H3,(H,24,28).
What are the key properties of 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide?
5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 471.74 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 1108421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).