dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide

C96H103Br5FLi2N15O12S6 — CID 158283786

About dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide

dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide (PubChem CID 158283786) has the molecular formula C96H103Br5FLi2N15O12S6 and a molecular weight of 2283.77 g/mol. Its IUPAC name is dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide.

Molecular Properties

• Compound Name: dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide
• PubChem CID: 158283786
• Molecular Formula: C96H103Br5FLi2N15O12S6
• Molecular Weight: 2283.77 g/mol
• Exact Mass: 2277.25
• IUPAC Name: dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide
• SMILES: C.C.C.C.CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CSF.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Li+].[Li+].[OH-].[OH-]
• InChI: InChI=1S/3C19H18BrN3O2S.2C17H14BrN3O2S.CH3FS.4CH4.2Li.2H2O/c3*1-2-25-17(24)11-26-19-22-21-18(20)23(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;1-3-2;;;;;;;;/h3*3-6,9-10,12H,2,7-8,11H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23);1H3;4*1H4;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2
• InChIKey: GKNFFCWRCQDRAM-UHFFFAOYSA-L
• XLogP: 20.05
• TPSA: 367.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.77
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide?

The IUPAC name of dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide (CID 158283786) is dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide.

What is the SMILES notation for dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide?

The canonical SMILES for dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide is C.C.C.C.CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CSF.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Li+].[Li+].[OH-].[OH-].

What is the InChIKey of dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide?

The InChIKey is GKNFFCWRCQDRAM-UHFFFAOYSA-L. The full InChI is InChI=1S/3C19H18BrN3O2S.2C17H14BrN3O2S.CH3FS.4CH4.2Li.2H2O/c3*1-2-25-17(24)11-26-19-22-21-18(20)23(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;1-3-2;;;;;;;;/h3*3-6,9-10,12H,2,7-8,11H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23);1H3;4*1H4;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2.

What are the key properties of dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide?

dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide has a molecular weight of 2283.77 g/mol, XLogP of 20.05, 28 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);methane;methyl thiohypofluorite;dihydroxide is sourced from PubChem (CID 158283786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).