bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid

C84H72Br3Cl7F2N24O24 — CID 161051714

IUPACbis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(F)c1
InChIInChI=1S/2C14H12BrClN4O4.C14H12BrFN4O4.2C14H12Cl2N4O4.C14H12ClFN4O4/c3*1-7-2-3-9(8(16)6-7)17-14(24)12-13(15)19-20(18-12)10(21)4-5-11(22)23;2*1-7-2-3-9(8(15)6-7)17-14(24)12-13(16)19-20(18-12)10(21)4-5-11(22)23;1-7-2-3-9(8(16)6-7)17-14(24)12-13(15)19-20(18-12)10(21)4-5-11(22)23/h6*2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23)
InChIKeyUCFMWZYMHCEEHM-UHFFFAOYSA-N
MW2327.52 g/mol
LogP15.20
Rot. Bonds30

About bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid

bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid (PubChem CID 161051714) has the molecular formula C84H72Br3Cl7F2N24O24 and a molecular weight of 2327.52 g/mol. Its IUPAC name is bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Namebis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
PubChem CID161051714
Molecular FormulaC84H72Br3Cl7F2N24O24
Molecular Weight2327.52 g/mol
Exact Mass2320.05
IUPAC Namebis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(F)c1
InChIInChI=1S/2C14H12BrClN4O4.C14H12BrFN4O4.2C14H12Cl2N4O4.C14H12ClFN4O4/c3*1-7-2-3-9(8(16)6-7)17-14(24)12-13(15)19-20(18-12)10(21)4-5-11(22)23;2*1-7-2-3-9(8(15)6-7)17-14(24)12-13(16)19-20(18-12)10(21)4-5-11(22)23;1-7-2-3-9(8(16)6-7)17-14(24)12-13(15)19-20(18-12)10(21)4-5-11(22)23/h6*2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23)
InChIKeyUCFMWZYMHCEEHM-UHFFFAOYSA-N
XLogP15.20
TPSA685.08 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.52
LogP ≤ 515.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

Bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;bis([4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 157084739
Bis(4-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[4,5-dichloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
CID 157700529
bis(2-acetyl-5-bromo-N-(2-chloro-4-methylphenyl)triazole-4-carboxamide);2-acetyl-5-bromo-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide;bis(2-acetyl-5-chloro-N-(2-chloro-4-methylphenyl)triazole-4-carboxamide);2-acetyl-5-chloro-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 157968251
bis(1-acetyl-4-bromo-5-chloro-N-(2-chloro-4-methylphenyl)pyrazole-3-carboxamide);1-acetyl-4-bromo-5-chloro-N-(2-fluoro-4-methylphenyl)pyrazole-3-carboxamide;bis(1-acetyl-4,5-dichloro-N-(2-chloro-4-methylphenyl)pyrazole-3-carboxamide);1-acetyl-4,5-dichloro-N-(2-fluoro-4-methylphenyl)pyrazole-3-carboxamide
CID 158120628
Bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)
CID 158234838
bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide;bis(5-chloro-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-chloro-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
CID 159992398
Bis(4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]-4-oxobutanoic acid);bis(4-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;4-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
CID 161943721
Bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]-4-oxobutanoic acid);bis(4-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;4-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
CID 163499673
1-[4-Bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)
CID 163713475
bis(2-acetyl-5-bromo-N-(2-chloro-4-methylphenyl)triazole-4-carboxamide);2-acetyl-5-bromo-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide;bis(2-acetyl-5-chloro-N-(2-chloro-4-methylphenyl)triazole-4-carboxamide);2-acetyl-5-chloro-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide;bis(2-acetyl-N-(2-chloro-4-methylphenyl)-5-fluorotriazole-4-carboxamide);bis(2-acetyl-N-(2-chloro-4-methylphenyl)triazole-4-carboxamide);2-acetyl-N-(2,4-difluorophenyl)triazole-4-carboxamide;2-acetyl-5-fluoro-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 163796785
1-[4-Bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
CID 163873891
CID 164108880
CID 164108880

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid (CID 161051714) is bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid is Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2Cl)c(F)c1.
What is the InChIKey of bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid?
The InChIKey is UCFMWZYMHCEEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12BrClN4O4.C14H12BrFN4O4.2C14H12Cl2N4O4.C14H12ClFN4O4/c3*1-7-2-3-9(8(16)6-7)17-14(24)12-13(15)19-20(18-12)10(21)4-5-11(22)23;2*1-7-2-3-9(8(15)6-7)17-14(24)12-13(16)19-20(18-12)10(21)4-5-11(22)23;1-7-2-3-9(8(16)6-7)17-14(24)12-13(15)19-20(18-12)10(21)4-5-11(22)23/h6*2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23).
What are the key properties of bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid?
bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid has a molecular weight of 2327.52 g/mol, XLogP of 15.20, 30 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 161051714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).