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

C18H12Cl2F3N7O2S — CID 24802775

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

4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24802775) 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-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 24802775
• Molecular Formula: C18H12Cl2F3N7O2S
• Molecular Weight: 518.31 g/mol
• Exact Mass: 517.01
• IUPAC Name: 4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1cn[nH]c1-n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C18H12Cl2F3N7O2S/c1-9-6-25-27-16(9)30-8-26-28-17(30)15-14(4-10(19)7-24-15)29-33(31,32)11-2-3-13(20)12(5-11)18(21,22)23/h2-8,29H,1H3,(H,25,27)
• InChIKey: FZFLWOHYWMSSFG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.31
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24802775) is 4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-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-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cn[nH]c1-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-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is FZFLWOHYWMSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N7O2S/c1-9-6-25-27-16(9)30-8-26-28-17(30)15-14(4-10(19)7-24-15)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-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[5-chloro-2-[4-(4-methyl-1H-pyrazol-5-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-(4-methyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24802775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).