3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide

C20H15BrN4O2 — CID 17219666

IUPAC3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1Br
InChIInChI=1S/C20H15BrN4O2/c1-27-19-10-7-13(11-16(19)21)20(26)22-14-8-9-17-18(12-14)24-25(23-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,26)
InChIKeyOUPITEUERZKAMS-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.44
Rot. Bonds4

About 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide

3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 17219666) has the molecular formula C20H15BrN4O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide
PubChem CID17219666
Molecular FormulaC20H15BrN4O2
Molecular Weight423.27 g/mol
Exact Mass422.04
IUPAC Name3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1Br
InChIInChI=1S/C20H15BrN4O2/c1-27-19-10-7-13(11-16(19)21)20(26)22-14-8-9-17-18(12-14)24-25(23-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,26)
InChIKeyOUPITEUERZKAMS-UHFFFAOYSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide (CID 17219666) is 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide is COc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is OUPITEUERZKAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2/c1-27-19-10-7-13(11-16(19)21)20(26)22-14-8-9-17-18(12-14)24-25(23-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,26).
What are the key properties of 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide?
3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 423.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 17219666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).