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

C20H14BrClN4O2 — CID 19577633

IUPAC3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1Br
InChIInChI=1S/C20H14BrClN4O2/c1-28-19-8-5-12(9-16(19)21)20(27)23-14-6-7-17-18(11-14)25-26(24-17)15-4-2-3-13(22)10-15/h2-11H,1H3,(H,23,27)
InChIKeyUBKMHRRKVFDHNB-UHFFFAOYSA-N
MW457.72 g/mol
LogP5.10
Rot. Bonds4

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

3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide (PubChem CID 19577633) has the molecular formula C20H14BrClN4O2 and a molecular weight of 457.72 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
PubChem CID19577633
Molecular FormulaC20H14BrClN4O2
Molecular Weight457.72 g/mol
Exact Mass456.00
IUPAC Name3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1Br
InChIInChI=1S/C20H14BrClN4O2/c1-28-19-8-5-12(9-16(19)21)20(27)23-14-6-7-17-18(11-14)25-26(24-17)15-4-2-3-13(22)10-15/h2-11H,1H3,(H,23,27)
InChIKeyUBKMHRRKVFDHNB-UHFFFAOYSA-N
XLogP5.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-chlorophenyl)benzotriazol-5-yl]-3-methoxybenzamide
CID 3117312
N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 740259
4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 3117315
2-bromo-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220188
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
3,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220047
3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]pyridine-3-carboxamide
CID 21229425
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
N-(3-bromo-4-methoxyphenyl)-3-chloro-4-methoxybenzamide
CID 3529705
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide (CID 19577633) is 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The InChIKey is UBKMHRRKVFDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN4O2/c1-28-19-8-5-12(9-16(19)21)20(27)23-14-6-7-17-18(11-14)25-26(24-17)15-4-2-3-13(22)10-15/h2-11H,1H3,(H,23,27).
What are the key properties of 3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide?
3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide has a molecular weight of 457.72 g/mol, XLogP of 5.10, 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-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 19577633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).