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

C66H63Cl4F5N24O18S6 — CID 159531043

IUPACbis(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
SMILESCc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(F)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(F)c1
InChIInChI=1S/2C11H10ClFN4O3S.2C11H11ClN4O3S.C11H10F2N4O3S.C11H11FN4O3S/c2*1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;2*1-7-3-4-9(8(12)5-7)14-11(17)10-6-13-16(15-10)20(2,18)19;1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;1-7-3-4-9(8(12)5-7)14-11(17)10-6-13-16(15-10)20(2,18)19/h2*3-5H,1-2H3,(H,14,18);2*3-6H,1-2H3,(H,14,17);3-5H,1-2H3,(H,14,18);3-6H,1-2H3,(H,14,17)
InChIKeyMCZQEALDHHZZDN-UHFFFAOYSA-N
MW1909.58 g/mol
LogP7.19
Rot. Bonds18

About 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

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 (PubChem CID 159531043) has the molecular formula C66H63Cl4F5N24O18S6 and a molecular weight of 1909.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159531043
Molecular FormulaC66H63Cl4F5N24O18S6
Molecular Weight1909.58 g/mol
Exact Mass1906.18
IUPAC Namebis(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
SMILESCc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(F)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(F)c1
InChIInChI=1S/2C11H10ClFN4O3S.2C11H11ClN4O3S.C11H10F2N4O3S.C11H11FN4O3S/c2*1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;2*1-7-3-4-9(8(12)5-7)14-11(17)10-6-13-16(15-10)20(2,18)19;1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;1-7-3-4-9(8(12)5-7)14-11(17)10-6-13-16(15-10)20(2,18)19/h2*3-5H,1-2H3,(H,14,18);2*3-6H,1-2H3,(H,14,17);3-5H,1-2H3,(H,14,18);3-6H,1-2H3,(H,14,17)
InChIKeyMCZQEALDHHZZDN-UHFFFAOYSA-N
XLogP7.19
TPSA563.70 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.58
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(S(C)(=O)=O)n2)c(F)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is MCZQEALDHHZZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10ClFN4O3S.2C11H11ClN4O3S.C11H10F2N4O3S.C11H11FN4O3S/c2*1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;2*1-7-3-4-9(8(12)5-7)14-11(17)10-6-13-16(15-10)20(2,18)19;1-6-3-4-8(7(12)5-6)14-11(18)9-10(13)16-17(15-9)21(2,19)20;1-7-3-4-9(8(12)5-7)14-11(17)10-6-13-16(15-10)20(2,18)19/h2*3-5H,1-2H3,(H,14,18);2*3-6H,1-2H3,(H,14,17);3-5H,1-2H3,(H,14,18);3-6H,1-2H3,(H,14,17).
What are the key properties of 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?
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 has a molecular weight of 1909.58 g/mol, XLogP of 7.19, 18 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159531043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).