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

C20H15BrN4O — CID 1348241

IUPAC3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
SMILESCc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H15BrN4O/c1-13-10-18-19(24-25(23-18)16-8-3-2-4-9-16)12-17(13)22-20(26)14-6-5-7-15(21)11-14/h2-12H,1H3,(H,22,26)
InChIKeyKDDRZMAPSOGPSM-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.74
Rot. Bonds3

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

3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 1348241) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
PubChem CID1348241
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
SMILESCc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H15BrN4O/c1-13-10-18-19(24-25(23-18)16-8-3-2-4-9-16)12-17(13)22-20(26)14-6-5-7-15(21)11-14/h2-12H,1H3,(H,22,26)
InChIKeyKDDRZMAPSOGPSM-UHFFFAOYSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 17220342
N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142179
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
4-[(2R)-butan-2-yl]oxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 29093987
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide (CID 1348241) is 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide is Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is KDDRZMAPSOGPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-13-10-18-19(24-25(23-18)16-8-3-2-4-9-16)12-17(13)22-20(26)14-6-5-7-15(21)11-14/h2-12H,1H3,(H,22,26).
What are the key properties of 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 407.27 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 1348241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).