4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C18H12Cl2F3N7O2S — CID 24805264

IUPAC4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1[nH]ncc1-n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N7O2S/c1-9-15(7-25-27-9)30-8-26-28-17(30)16-14(4-10(19)6-24-16)29-33(31,32)11-2-3-13(20)12(5-11)18(21,22)23/h2-8,29H,1H3,(H,25,27)
InChIKeyFSVGXDUCCAPWHU-UHFFFAOYSA-N
MW518.31 g/mol
LogP4.49
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24805264) has the molecular formula C18H12Cl2F3N7O2S and a molecular weight of 518.31 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24805264
Molecular FormulaC18H12Cl2F3N7O2S
Molecular Weight518.31 g/mol
Exact Mass517.01
IUPAC Name4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1[nH]ncc1-n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N7O2S/c1-9-15(7-25-27-9)30-8-26-28-17(30)16-14(4-10(19)6-24-16)29-33(31,32)11-2-3-13(20)12(5-11)18(21,22)23/h2-8,29H,1H3,(H,25,27)
InChIKeyFSVGXDUCCAPWHU-UHFFFAOYSA-N
XLogP4.49
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.31
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24805264) is 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1[nH]ncc1-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-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FSVGXDUCCAPWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N7O2S/c1-9-15(7-25-27-9)30-8-26-28-17(30)16-14(4-10(19)6-24-16)29-33(31,32)11-2-3-13(20)12(5-11)18(21,22)23/h2-8,29H,1H3,(H,25,27).
What are the key properties of 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 518.31 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[4-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24805264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).