5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide

C22H19BrN4O2 — CID 1244941

IUPAC5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)cc3C)nc2c1
InChIInChI=1S/C22H19BrN4O2/c1-13-4-8-20(14(2)10-13)27-25-18-7-6-16(12-19(18)26-27)24-22(28)17-11-15(23)5-9-21(17)29-3/h4-12H,1-3H3,(H,24,28)
InChIKeyHVNVWVFWJLQPTE-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.06
Rot. Bonds4

About 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide

5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide (PubChem CID 1244941) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
PubChem CID1244941
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)cc3C)nc2c1
InChIInChI=1S/C22H19BrN4O2/c1-13-4-8-20(14(2)10-13)27-25-18-7-6-16(12-19(18)26-27)24-22(28)17-11-15(23)5-9-21(17)29-3/h4-12H,1-3H3,(H,24,28)
InChIKeyHVNVWVFWJLQPTE-UHFFFAOYSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 4039694
5-bromo-2-methoxy-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]benzamide
CID 50776873
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
5-[(5-bromo-2-methoxybenzoyl)amino]-2-methylbenzoic acid
CID 17296186
5-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094248
2-methoxy-N-(2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 1336954
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide
CID 5161771
5-bromo-N-[4-[4-[(5-bromo-2-methoxybenzoyl)amino]phenoxy]phenyl]-2-methoxybenzamide
CID 17296371
2-bromo-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220188
5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17094295

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide (CID 1244941) is 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)cc3C)nc2c1.
What is the InChIKey of 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The InChIKey is HVNVWVFWJLQPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-13-4-8-20(14(2)10-13)27-25-18-7-6-16(12-19(18)26-27)24-22(28)17-11-15(23)5-9-21(17)29-3/h4-12H,1-3H3,(H,24,28).
What are the key properties of 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide has a molecular weight of 451.32 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 1244941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).