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

C167H144Br3Cl11F8N48O48 — CID 163499673

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;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
SMILESCc1ccc(NC(=O)c2cnn(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(C(=O)CCC(=O)O)n2)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(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.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(F)c1.O=C(O)CCC(=O)n1ncc(C(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/2C14H12BrClN4O4.C14H12BrFN4O4.2C14H12Cl2N4O4.3C14H12ClFN4O4.2C14H13ClN4O4.C14H12F2N4O4.C13H10F2N4O4/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;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;2*1-8-2-3-10(9(15)6-8)17-14(23)11-7-16-19(18-11)12(20)4-5-13(21)22;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;14-7-1-2-9(8(15)5-7)17-13(23)10-6-16-19(18-10)11(20)3-4-12(21)22/h8*2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23);2*2-3,6-7H,4-5H2,1H3,(H,17,23)(H,21,22);2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23);1-2,5-6H,3-4H2,(H,17,23)(H,21,22)
InChIKeyCTQBDXZADZGRDU-UHFFFAOYSA-N
MW4372.96 g/mol
LogP26.41
Rot. Bonds60

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-[(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

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 (PubChem CID 163499673) has the molecular formula C167H144Br3Cl11F8N48O48 and a molecular weight of 4372.96 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;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.

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;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
PubChem CID163499673
Molecular FormulaC167H144Br3Cl11F8N48O48
Molecular Weight4372.96 g/mol
Exact Mass4362.43
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;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
SMILESCc1ccc(NC(=O)c2cnn(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(C(=O)CCC(=O)O)n2)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(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.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(F)c1.O=C(O)CCC(=O)n1ncc(C(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/2C14H12BrClN4O4.C14H12BrFN4O4.2C14H12Cl2N4O4.3C14H12ClFN4O4.2C14H13ClN4O4.C14H12F2N4O4.C13H10F2N4O4/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;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;2*1-8-2-3-10(9(15)6-8)17-14(23)11-7-16-19(18-11)12(20)4-5-13(21)22;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;14-7-1-2-9(8(15)5-7)17-13(23)10-6-16-19(18-10)11(20)3-4-12(21)22/h8*2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23);2*2-3,6-7H,4-5H2,1H3,(H,17,23)(H,21,22);2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23);1-2,5-6H,3-4H2,(H,17,23)(H,21,22)
InChIKeyCTQBDXZADZGRDU-UHFFFAOYSA-N
XLogP26.41
TPSA1370.16 Ų
H-Bond Donors24
H-Bond Acceptors72
Rotatable Bonds60
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004372.96
LogP ≤ 526.41
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1072

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;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 with MolForge

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Related Compounds

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(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([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 160904976
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
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-5-fluoro-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide;2-acetyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 161890271
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
1-[4-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;methane
CID 163554256
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
1-[4-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)
CID 163971162
Tris([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]phosphonic acid;bis([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;bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 164012012

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;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?
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;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) 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;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.
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;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?
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;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 is Cc1ccc(NC(=O)c2cnn(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(C(=O)CCC(=O)O)n2)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(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.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)nc2F)c(F)c1.O=C(O)CCC(=O)n1ncc(C(=O)Nc2ccc(F)cc2F)n1.
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;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?
The InChIKey is CTQBDXZADZGRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12BrClN4O4.C14H12BrFN4O4.2C14H12Cl2N4O4.3C14H12ClFN4O4.2C14H13ClN4O4.C14H12F2N4O4.C13H10F2N4O4/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;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;2*1-8-2-3-10(9(15)6-8)17-14(23)11-7-16-19(18-11)12(20)4-5-13(21)22;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;14-7-1-2-9(8(15)5-7)17-13(23)10-6-16-19(18-10)11(20)3-4-12(21)22/h8*2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23);2*2-3,6-7H,4-5H2,1H3,(H,17,23)(H,21,22);2-3,6H,4-5H2,1H3,(H,17,24)(H,22,23);1-2,5-6H,3-4H2,(H,17,23)(H,21,22).
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-[(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?
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 has a molecular weight of 4372.96 g/mol, XLogP of 26.41, 60 rotatable bonds, 24 hydrogen bond donors, and 72 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;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 is sourced from PubChem (CID 163499673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).