3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide

C21H17BrN4O2 — CID 21212064

IUPAC3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Br
InChIInChI=1S/C21H17BrN4O2/c1-13-10-18-19(25-26(24-18)15-6-4-3-5-7-15)12-17(13)23-21(27)14-8-9-20(28-2)16(22)11-14/h3-12H,1-2H3,(H,23,27)
InChIKeyUPRQFACEEHANJS-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.75
Rot. Bonds4

About 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide

3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 21212064) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
PubChem CID21212064
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Br
InChIInChI=1S/C21H17BrN4O2/c1-13-10-18-19(25-26(24-18)15-6-4-3-5-7-15)12-17(13)23-21(27)14-8-9-20(28-2)16(22)11-14/h3-12H,1-2H3,(H,23,27)
InChIKeyUPRQFACEEHANJS-UHFFFAOYSA-N
XLogP4.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142179
3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 19577633
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 17220342

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide (CID 21212064) is 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide is COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is UPRQFACEEHANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-13-10-18-19(25-26(24-18)15-6-4-3-5-7-15)12-17(13)23-21(27)14-8-9-20(28-2)16(22)11-14/h3-12H,1-2H3,(H,23,27).
What are the key properties of 3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 437.30 g/mol, XLogP of 4.75, 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-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 21212064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).