methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate

C21H20BrN5O4 — CID 53335153

IUPACmethyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1
InChIInChI=1S/C21H20BrN5O4/c1-12-10-16(8-9-17(12)22)24-20(29)19-13(2)27(26-25-19)11-18(28)23-15-6-4-14(5-7-15)21(30)31-3/h4-10H,11H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyLVOKSPHGZHAPRH-UHFFFAOYSA-N
MW486.33 g/mol
LogP3.34
Rot. Bonds6

About methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate (PubChem CID 53335153) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
PubChem CID53335153
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC Namemethyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1
InChIInChI=1S/C21H20BrN5O4/c1-12-10-16(8-9-17(12)22)24-20(29)19-13(2)27(26-25-19)11-18(28)23-15-6-4-14(5-7-15)21(30)31-3/h4-10H,11H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyLVOKSPHGZHAPRH-UHFFFAOYSA-N
XLogP3.34
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335114
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate (CID 53335153) is methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The InChIKey is LVOKSPHGZHAPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c1-12-10-16(8-9-17(12)22)24-20(29)19-13(2)27(26-25-19)11-18(28)23-15-6-4-14(5-7-15)21(30)31-3/h4-10H,11H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate has a molecular weight of 486.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(4-bromo-3-methylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53335153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).