[6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

C71H73ClF3N13O10S2 — CID 54065627

About [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

[6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate (PubChem CID 54065627) has the molecular formula C71H73ClF3N13O10S2 and a molecular weight of 1425.03 g/mol. Its IUPAC name is [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
• PubChem CID: 54065627
• Molecular Formula: C71H73ClF3N13O10S2
• Molecular Weight: 1425.03 g/mol
• Exact Mass: 1423.47
• IUPAC Name: [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
• SMILES: CCOC(=O)c1c(C)c(Cl)n2c(CCNC(=O)C(CC)Oc3ccc(C)cc3C)n[nH]c12.Cc1nc2c(OC(=O)c3ccccc3)c(OS(=O)c3ccccc3)c(C(F)(F)F)n2[nH]1.[C-]#[N+]c1cn2c(-c3cccc(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)n[nH]c2c1C#N
• InChI: InChI=1S/C28H30N6O2S.C23H29ClN4O4.C20H14F3N3O4S/c1-18-11-12-20(28(5,6)17-27(2,3)4)14-24(18)36-37(35)33-21-10-8-9-19(13-21)25-31-32-26-22(15-29)23(30-7)16-34(25)26;1-6-16(32-17-9-8-13(3)12-14(17)4)22(29)25-11-10-18-26-27-21-19(23(30)31-7-2)15(5)20(24)28(18)21;1-12-24-18-16(29-19(27)13-8-4-2-5-9-13)15(17(20(21,22)23)26(18)25-12)30-31(28)14-10-6-3-7-11-14/h8-14,16,32-33H,17H2,1-6H3;8-9,12,16,27H,6-7,10-11H2,1-5H3,(H,25,29);2-11H,1H3,(H,24,25)
• InChIKey: MCSXKIAETQJLBX-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 282.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.03
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

The IUPAC name of [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate (CID 54065627) is [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

The canonical SMILES for [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate is CCOC(=O)c1c(C)c(Cl)n2c(CCNC(=O)C(CC)Oc3ccc(C)cc3C)n[nH]c12.Cc1nc2c(OC(=O)c3ccccc3)c(OS(=O)c3ccccc3)c(C(F)(F)F)n2[nH]1.[C-]#[N+]c1cn2c(-c3cccc(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)n[nH]c2c1C#N.

What is the InChIKey of [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

The InChIKey is MCSXKIAETQJLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S.C23H29ClN4O4.C20H14F3N3O4S/c1-18-11-12-20(28(5,6)17-27(2,3)4)14-24(18)36-37(35)33-21-10-8-9-19(13-21)25-31-32-26-22(15-29)23(30-7)16-34(25)26;1-6-16(32-17-9-8-13(3)12-14(17)4)22(29)25-11-10-18-26-27-21-19(23(30)31-7-2)15(5)20(24)28(18)21;1-12-24-18-16(29-19(27)13-8-4-2-5-9-13)15(17(20(21,22)23)26(18)25-12)30-31(28)14-10-6-3-7-11-14/h8-14,16,32-33H,17H2,1-6H3;8-9,12,16,27H,6-7,10-11H2,1-5H3,(H,25,29);2-11H,1H3,(H,24,25).

What are the key properties of [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

[6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate has a molecular weight of 1425.03 g/mol, XLogP of 15.09, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(benzenesulfinyloxy)-2-methyl-5-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] benzoate;7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54065627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).