3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide

C20H14BrFN4O2 — CID 1362718

IUPAC3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1Br
InChIInChI=1S/C20H14BrFN4O2/c1-28-19-9-2-12(10-16(19)21)20(27)23-14-5-8-17-18(11-14)25-26(24-17)15-6-3-13(22)4-7-15/h2-11H,1H3,(H,23,27)
InChIKeyZCTKXFWATFLGCH-UHFFFAOYSA-N
MW441.26 g/mol
LogP4.58
Rot. Bonds4

About 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide

3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide (PubChem CID 1362718) has the molecular formula C20H14BrFN4O2 and a molecular weight of 441.26 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
PubChem CID1362718
Molecular FormulaC20H14BrFN4O2
Molecular Weight441.26 g/mol
Exact Mass440.03
IUPAC Name3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1Br
InChIInChI=1S/C20H14BrFN4O2/c1-28-19-9-2-12(10-16(19)21)20(27)23-14-5-8-17-18(11-14)25-26(24-17)15-6-3-13(22)4-7-15/h2-11H,1H3,(H,23,27)
InChIKeyZCTKXFWATFLGCH-UHFFFAOYSA-N
XLogP4.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide (CID 1362718) is 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The InChIKey is ZCTKXFWATFLGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O2/c1-28-19-9-2-12(10-16(19)21)20(27)23-14-5-8-17-18(11-14)25-26(24-17)15-6-3-13(22)4-7-15/h2-11H,1H3,(H,23,27).
What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide has a molecular weight of 441.26 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 1362718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).