bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)

C88H81Br5N15O7S5W3Y3-3 — CID 158058900

About bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)

bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium) (PubChem CID 158058900) has the molecular formula C88H81Br5N15O7S5W3Y3-3 and a molecular weight of 2839.81 g/mol. Its IUPAC name is bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium).

Molecular Properties

• Compound Name: bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)
• PubChem CID: 158058900
• Molecular Formula: C88H81Br5N15O7S5W3Y3-3
• Molecular Weight: 2839.81 g/mol
• Exact Mass: 2833.67
• IUPAC Name: bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)
• SMILES: C.C.C.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=[C-]CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=[C-]CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=[C-]CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[H][2H].[W].[W].[W].[Y].[Y].[Y]
• InChI: InChI=1S/2C17H14BrN3O2S.3C17H13BrN3OS.3CH4.3W.3Y.H2/c2*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;3*18-16-19-20-17(23-10-9-22)21(16)15-8-7-12(11-5-6-11)13-3-1-2-4-14(13)15;;;;;;;;;;/h2*1-4,7-8,10H,5-6,9H2,(H,22,23);3*1-4,7-8,11H,5-6,10H2;3*1H4;;;;;;;1H/q;;3*-1;;;;;;;;;;/i;;;;;;;;;;;;;;1+1
• InChIKey: NTMSYKMIKVVQSK-HXQWUSOTSA-N
• XLogP: 23.40
• TPSA: 279.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2839.81
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)?

The IUPAC name of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium) (CID 158058900) is bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium).

What is the SMILES notation for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)?

The canonical SMILES for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium) is C.C.C.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=[C-]CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=[C-]CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=[C-]CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[H][2H].[W].[W].[W].[Y].[Y].[Y].

What is the InChIKey of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)?

The InChIKey is NTMSYKMIKVVQSK-HXQWUSOTSA-N. The full InChI is InChI=1S/2C17H14BrN3O2S.3C17H13BrN3OS.3CH4.3W.3Y.H2/c2*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;3*18-16-19-20-17(23-10-9-22)21(16)15-8-7-12(11-5-6-11)13-3-1-2-4-14(13)15;;;;;;;;;;/h2*1-4,7-8,10H,5-6,9H2,(H,22,23);3*1-4,7-8,11H,5-6,10H2;3*1H4;;;;;;;1H/q;;3*-1;;;;;;;;;;/i;;;;;;;;;;;;;;1+1.

What are the key properties of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium)?

bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium) has a molecular weight of 2839.81 g/mol, XLogP of 23.40, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone);deuterium monohydride;methane;tungsten;tris(yttrium) is sourced from PubChem (CID 158058900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).