zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)

C37H39F9N6O10S2Zn — CID 157287860

About zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)

zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate) (PubChem CID 157287860) has the molecular formula C37H39F9N6O10S2Zn and a molecular weight of 1028.26 g/mol. Its IUPAC name is zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate).

Molecular Properties

• Compound Name: zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)
• PubChem CID: 157287860
• Molecular Formula: C37H39F9N6O10S2Zn
• Molecular Weight: 1028.26 g/mol
• Exact Mass: 1026.13
• IUPAC Name: zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)
• SMILES: CC(C)(C)OO.CC(C)(O)c1ccc(-c2nn3c(C(F)(F)F)ccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[Zn+2]
• InChI: InChI=1S/C16H14F3N3O2.C15H15N3O2.C4H10O2.2CHF3O2S.Zn/c1-15(2,24)10-5-3-9(4-6-10)13-20-14(23)11-7-8-12(16(17,18)19)22(11)21-13;1-15(2,20)11-7-5-10(6-8-11)13-16-14(19)12-4-3-9-18(12)17-13;1-4(2,3)6-5;2*2-1(3,4)7(5)6;/h3-8,24H,1-2H3,(H,20,21,23);3-9,20H,1-2H3,(H,16,17,19);5H,1-3H3;2*(H,5,6);/q;;;;;+2/p-2
• InChIKey: BALHTXNPPXSZOA-UHFFFAOYSA-L
• XLogP: 6.90
• TPSA: 250.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.26
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)?

The IUPAC name of zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate) (CID 157287860) is zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate).

What is the SMILES notation for zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)?

The canonical SMILES for zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate) is CC(C)(C)OO.CC(C)(O)c1ccc(-c2nn3c(C(F)(F)F)ccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[Zn+2].

What is the InChIKey of zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)?

The InChIKey is BALHTXNPPXSZOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14F3N3O2.C15H15N3O2.C4H10O2.2CHF3O2S.Zn/c1-15(2,24)10-5-3-9(4-6-10)13-20-14(23)11-7-8-12(16(17,18)19)22(11)21-13;1-15(2,20)11-7-5-10(6-8-11)13-16-14(19)12-4-3-9-18(12)17-13;1-4(2,3)6-5;2*2-1(3,4)7(5)6;/h3-8,24H,1-2H3,(H,20,21,23);3-9,20H,1-2H3,(H,16,17,19);5H,1-3H3;2*(H,5,6);/q;;;;;+2/p-2.

What are the key properties of zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)?

zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate) has a molecular weight of 1028.26 g/mol, XLogP of 6.90, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate) is sourced from PubChem (CID 157287860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).