tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne

C111H96Br6N18O9S6 — CID 158866298

About tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne

tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne (PubChem CID 158866298) has the molecular formula C111H96Br6N18O9S6 and a molecular weight of 2500.95 g/mol. Its IUPAC name is tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne.

Molecular Properties

• Compound Name: tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne
• PubChem CID: 158866298
• Molecular Formula: C111H96Br6N18O9S6
• Molecular Weight: 2500.95 g/mol
• Exact Mass: 2493.12
• IUPAC Name: tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne
• SMILES: CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[2H]C#C.[2H]C#C.[2H]C#C
• InChI: InChI=1S/3C18H16BrN3OS.3C17H14BrN3O2S.3C2H2/c3*1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;3*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*1-2/h3*2-5,8-9,12H,6-7,10H2,1H3;3*1-4,7-8,10H,5-6,9H2,(H,22,23);3*1-2H/i;;;;;;3*1D
• InChIKey: JBGSIWWMRPTPCN-HZPOKPASSA-N
• XLogP: 27.68
• TPSA: 347.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2500.95
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne?

The IUPAC name of tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne (CID 158866298) is tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne.

What is the SMILES notation for tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne?

The canonical SMILES for tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne is CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[2H]C#C.[2H]C#C.[2H]C#C.

What is the InChIKey of tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne?

The InChIKey is JBGSIWWMRPTPCN-HZPOKPASSA-N. The full InChI is InChI=1S/3C18H16BrN3OS.3C17H14BrN3O2S.3C2H2/c3*1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;3*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*1-2/h3*2-5,8-9,12H,6-7,10H2,1H3;3*1-4,7-8,10H,5-6,9H2,(H,22,23);3*1-2H/i;;;;;;3*1D.

What are the key properties of tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne?

tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne has a molecular weight of 2500.95 g/mol, XLogP of 27.68, 30 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);deuterioethyne is sourced from PubChem (CID 158866298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).