3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide

C24H23BrN4O2 — CID 17117341

IUPAC3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Br
InChIInChI=1S/C24H23BrN4O2/c1-14(2)16-5-8-18(9-6-16)29-27-21-11-15(3)20(13-22(21)28-29)26-24(30)17-7-10-23(31-4)19(25)12-17/h5-14H,1-4H3,(H,26,30)
InChIKeyDIPXXCJOOLGROY-UHFFFAOYSA-N
MW479.38 g/mol
LogP5.88
Rot. Bonds5

About 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide

3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide (PubChem CID 17117341) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
PubChem CID17117341
Molecular FormulaC24H23BrN4O2
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC Name3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Br
InChIInChI=1S/C24H23BrN4O2/c1-14(2)16-5-8-18(9-6-16)29-27-21-11-15(3)20(13-22(21)28-29)26-24(30)17-7-10-23(31-4)19(25)12-17/h5-14H,1-4H3,(H,26,30)
InChIKeyDIPXXCJOOLGROY-UHFFFAOYSA-N
XLogP5.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1296893
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
3,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220047
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide (CID 17117341) is 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide is COc1ccc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is DIPXXCJOOLGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c1-14(2)16-5-8-18(9-6-16)29-27-21-11-15(3)20(13-22(21)28-29)26-24(30)17-7-10-23(31-4)19(25)12-17/h5-14H,1-4H3,(H,26,30).
What are the key properties of 3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 479.38 g/mol, XLogP of 5.88, 5 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-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 17117341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).