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

C66H60Br3Cl7F2N24O18S6 — CID 159992398

IUPACbis(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
SMILESCc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(F)c1
InChIInChI=1S/2C11H10BrClN4O3S.C11H10BrFN4O3S.2C11H10Cl2N4O3S.C11H10ClFN4O3S/c3*1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20;2*1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20/h6*3-5H,1-2H3,(H,14,18)
InChIKeyOHCPOQAPOTZGKZ-UHFFFAOYSA-N
MW2195.64 g/mol
LogP11.02
Rot. Bonds18

About 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

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 (PubChem CID 159992398) has the molecular formula C66H60Br3Cl7F2N24O18S6 and a molecular weight of 2195.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159992398
Molecular FormulaC66H60Br3Cl7F2N24O18S6
Molecular Weight2195.64 g/mol
Exact Mass2187.82
IUPAC Namebis(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
SMILESCc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(F)c1
InChIInChI=1S/2C11H10BrClN4O3S.C11H10BrFN4O3S.2C11H10Cl2N4O3S.C11H10ClFN4O3S/c3*1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20;2*1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20/h6*3-5H,1-2H3,(H,14,18)
InChIKeyOHCPOQAPOTZGKZ-UHFFFAOYSA-N
XLogP11.02
TPSA563.70 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002195.64
LogP ≤ 511.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 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 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(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(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
CID 158782538
bis(N-(2-chloro-4-methylphenyl)-5-fluoro-2-methylsulfonyltriazole-4-carboxamide);bis(N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-fluoro-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide;N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
CID 159531043
bis(4-bromo-5-chloro-N-(2-chloro-4-methylphenyl)-1-methylsulfonylpyrazole-3-carboxamide);4-bromo-5-chloro-N-(2-fluoro-4-methylphenyl)-1-methylsulfonylpyrazole-3-carboxamide;bis(4,5-dichloro-N-(2-chloro-4-methylphenyl)-1-methylsulfonylpyrazole-3-carboxamide);4,5-dichloro-N-(2-fluoro-4-methylphenyl)-1-methylsulfonylpyrazole-3-carboxamide
CID 160259377
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(5-chloro-N-(2-chloro-4-methylphenyl)-4-fluoro-1-methylsulfonylpyrazole-3-carboxamide);5-chloro-4-fluoro-N-(2-fluoro-4-methylphenyl)-1-methylsulfonylpyrazole-3-carboxamide;5-chloro-N-(2-fluoro-4-methylphenyl)-1-methylsulfonylpyrazole-3-carboxamide;bis(N-(2-chloro-4-methylphenyl)-5-fluoro-1-methylsulfonylpyrazole-3-carboxamide)
CID 161781180
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 163923641
CID 163923641
tris(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2,4-dichlorophenyl)-2-methylsulfonyltriazole-4-carboxamide;bis(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;bis(N-(2-chloro-4-methylphenyl)-5-fluoro-2-methylsulfonyltriazole-4-carboxamide);bis(N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-fluoro-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide;N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
CID 164125139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Cl)c(F)c1.
What is the InChIKey of 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?
The InChIKey is OHCPOQAPOTZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10BrClN4O3S.C11H10BrFN4O3S.2C11H10Cl2N4O3S.C11H10ClFN4O3S/c3*1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20;2*1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20/h6*3-5H,1-2H3,(H,14,18).
What are the key properties of 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?
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 has a molecular weight of 2195.64 g/mol, XLogP of 11.02, 18 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159992398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).