4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium

C40H43Cl4F6N12O4S2+ — CID 159443290

IUPAC4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium
SMILESC=[N+](C)C.CC(C)n1c(CN(C)C)nnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3N6O2S.C17H14Cl2F3N5O2S.C3H8N/c1-11(2)31-17(10-30(3)4)27-28-19(31)18-16(7-12(21)9-26-18)29-34(32,33)13-5-6-15(22)14(8-13)20(23,24)25;1-9(2)27-8-24-25-16(27)15-14(5-10(18)7-23-15)26-30(28,29)11-3-4-13(19)12(6-11)17(20,21)22;1-4(2)3/h5-9,11,29H,10H2,1-4H3;3-9,26H,1-2H3;1H2,2-3H3/q;;+1
InChIKeyLSLBJSJHHGMDPT-UHFFFAOYSA-N
MW1075.80 g/mol
LogP10.12
Rot. Bonds12

About 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium

4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium (PubChem CID 159443290) has the molecular formula C40H43Cl4F6N12O4S2+ and a molecular weight of 1075.80 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium
PubChem CID159443290
Molecular FormulaC40H43Cl4F6N12O4S2+
Molecular Weight1075.80 g/mol
Exact Mass1073.16
IUPAC Name4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium
SMILESC=[N+](C)C.CC(C)n1c(CN(C)C)nnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3N6O2S.C17H14Cl2F3N5O2S.C3H8N/c1-11(2)31-17(10-30(3)4)27-28-19(31)18-16(7-12(21)9-26-18)29-34(32,33)13-5-6-15(22)14(8-13)20(23,24)25;1-9(2)27-8-24-25-16(27)15-14(5-10(18)7-23-15)26-30(28,29)11-3-4-13(19)12(6-11)17(20,21)22;1-4(2)3/h5-9,11,29H,10H2,1-4H3;3-9,26H,1-2H3;1H2,2-3H3/q;;+1
InChIKeyLSLBJSJHHGMDPT-UHFFFAOYSA-N
XLogP10.12
TPSA185.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.80
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N'-[5-chloro-2-(5-chloro-4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonohydrazide
CID 87190669
4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24803453
3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid
CID 143610134
N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide
CID 143610152
4-tert-butyl-N-[5-chloro-2-[5-(2-hydroxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
CID 24804444
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
N-[5-bromo-2-[4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 24803290
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N,N-dimethylacetamide
CID 67972274
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]-4-phenyl-1,2,4-triazole-3-carboxamide
CID 24804929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium?
The IUPAC name of 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium (CID 159443290) is 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium?
The canonical SMILES for 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium is C=[N+](C)C.CC(C)n1c(CN(C)C)nnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium?
The InChIKey is LSLBJSJHHGMDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N6O2S.C17H14Cl2F3N5O2S.C3H8N/c1-11(2)31-17(10-30(3)4)27-28-19(31)18-16(7-12(21)9-26-18)29-34(32,33)13-5-6-15(22)14(8-13)20(23,24)25;1-9(2)27-8-24-25-16(27)15-14(5-10(18)7-23-15)26-30(28,29)11-3-4-13(19)12(6-11)17(20,21)22;1-4(2)3/h5-9,11,29H,10H2,1-4H3;3-9,26H,1-2H3;1H2,2-3H3/q;;+1.
What are the key properties of 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium?
4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium has a molecular weight of 1075.80 g/mol, XLogP of 10.12, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium is sourced from PubChem (CID 159443290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).