1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C20H20BrN5O4 — CID 53335114

IUPAC1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)c1
InChIInChI=1S/C20H20BrN5O4/c1-12-19(20(28)23-16-10-15(29-2)8-9-17(16)30-3)24-25-26(12)11-18(27)22-14-6-4-13(21)5-7-14/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyUTHVHQUMAVCPLU-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53335114) has the molecular formula C20H20BrN5O4 and a molecular weight of 474.32 g/mol. Its IUPAC name is 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53335114
Molecular FormulaC20H20BrN5O4
Molecular Weight474.32 g/mol
Exact Mass473.07
IUPAC Name1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)c1
InChIInChI=1S/C20H20BrN5O4/c1-12-19(20(28)23-16-10-15(29-2)8-9-17(16)30-3)24-25-26(12)11-18(27)22-14-6-4-13(21)5-7-14/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyUTHVHQUMAVCPLU-UHFFFAOYSA-N
XLogP3.26
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-N-(2-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366258
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 16800036
2-(4-acetyl-5-methyltriazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 82194694
1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335329
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137
N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53335205
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
N-(2,5-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365864

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 53335114) is 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)c1.
What is the InChIKey of 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is UTHVHQUMAVCPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O4/c1-12-19(20(28)23-16-10-15(29-2)8-9-17(16)30-3)24-25-26(12)11-18(27)22-14-6-4-13(21)5-7-14/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 474.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).