5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole

C28H25ClN6O4S2 — CID 20669676

About 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole

5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 20669676) has the molecular formula C28H25ClN6O4S2 and a molecular weight of 609.13 g/mol. Its IUPAC name is 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

• Compound Name: 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole
• PubChem CID: 20669676
• Molecular Formula: C28H25ClN6O4S2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.11
• IUPAC Name: 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole
• SMILES: Cc1ccc(C)c(OS(=O)Nc2ccc(C)c(OS(=O)Nc3cccc(-c4nc5c(C#N)c(C)c(Cl)n5[nH]4)c3)c2)c1
• InChI: InChI=1S/C28H25ClN6O4S2/c1-16-8-9-17(2)24(12-16)38-41(37)34-22-11-10-18(3)25(14-22)39-40(36)33-21-7-5-6-20(13-21)27-31-28-23(15-30)19(4)26(29)35(28)32-27/h5-14,33-34H,1-4H3,(H,31,32)
• InChIKey: HKBLESUXAWFIJK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 133.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole?

The IUPAC name of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole (CID 20669676) is 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole.

What is the SMILES notation for 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole?

The canonical SMILES for 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole is Cc1ccc(C)c(OS(=O)Nc2ccc(C)c(OS(=O)Nc3cccc(-c4nc5c(C#N)c(C)c(Cl)n5[nH]4)c3)c2)c1.

What is the InChIKey of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole?

The InChIKey is HKBLESUXAWFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4S2/c1-16-8-9-17(2)24(12-16)38-41(37)34-22-11-10-18(3)25(14-22)39-40(36)33-21-7-5-6-20(13-21)27-31-28-23(15-30)19(4)26(29)35(28)32-27/h5-14,33-34H,1-4H3,(H,31,32).

What are the key properties of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole?

5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 609.13 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 20669676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).