2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C95H86Br6N18O16S11 — CID 160535216

About 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 160535216) has the molecular formula C95H86Br6N18O16S11 and a molecular weight of 2568.00 g/mol. Its IUPAC name is 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 160535216
• Molecular Formula: C95H86Br6N18O16S11
• Molecular Weight: 2568.00 g/mol
• Exact Mass: 2559.85
• IUPAC Name: 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2c1OCCO2.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1CCC2.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1CCCC2.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1OCCO2.O=C(O)CSc1nnc(Br)n1-c1sc(C2CC2)c2c1CCC2.O=C(O)CSc1nnc(Br)n1-c1sc(C2CC2)c2c1CCCC2
• InChI: InChI=1S/C18H16BrN3O2S2.C17H14BrN3O2S2.C16H12BrN3O4S2.C15H14BrN3O4S.C15H16BrN3O2S2.C14H14BrN3O2S2/c19-17-20-21-18(25-10-14(23)24)22(17)16-13-9-5-4-8-12(13)15(26-16)11-6-2-1-3-7-11;18-16-19-20-17(24-9-13(22)23)21(16)15-12-8-4-7-11(12)14(25-15)10-5-2-1-3-6-10;17-15-18-19-16(25-8-10(21)22)20(15)14-12-11(23-6-7-24-12)13(26-14)9-4-2-1-3-5-9;16-14-17-18-15(24-7-11(20)21)19(14)10-4-3-9(8-1-2-8)12-13(10)23-6-5-22-12;16-14-17-18-15(22-7-11(20)21)19(14)13-10-4-2-1-3-9(10)12(23-13)8-5-6-8;15-13-16-17-14(21-6-10(19)20)18(13)12-9-3-1-2-8(9)11(22-12)7-4-5-7/h1-3,6-7H,4-5,8-10H2,(H,23,24);1-3,5-6H,4,7-9H2,(H,22,23);1-5H,6-8H2,(H,21,22);3-4,8H,1-2,5-7H2,(H,20,21);8H,1-7H2,(H,20,21);7H,1-6H2,(H,19,20)
• InChIKey: QWBIKLSXOBCXJC-UHFFFAOYSA-N
• XLogP: 23.46
• TPSA: 444.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2568.00
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 160535216) is 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2c1OCCO2.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1CCC2.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1CCCC2.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1OCCO2.O=C(O)CSc1nnc(Br)n1-c1sc(C2CC2)c2c1CCC2.O=C(O)CSc1nnc(Br)n1-c1sc(C2CC2)c2c1CCCC2.

What is the InChIKey of 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is QWBIKLSXOBCXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2.C17H14BrN3O2S2.C16H12BrN3O4S2.C15H14BrN3O4S.C15H16BrN3O2S2.C14H14BrN3O2S2/c19-17-20-21-18(25-10-14(23)24)22(17)16-13-9-5-4-8-12(13)15(26-16)11-6-2-1-3-7-11;18-16-19-20-17(24-9-13(22)23)21(16)15-12-8-4-7-11(12)14(25-15)10-5-2-1-3-6-10;17-15-18-19-16(25-8-10(21)22)20(15)14-12-11(23-6-7-24-12)13(26-14)9-4-2-1-3-5-9;16-14-17-18-15(24-7-11(20)21)19(14)10-4-3-9(8-1-2-8)12-13(10)23-6-5-22-12;16-14-17-18-15(22-7-11(20)21)19(14)13-10-4-2-1-3-9(10)12(23-13)8-5-6-8;15-13-16-17-14(21-6-10(19)20)18(13)12-9-3-1-2-8(9)11(22-12)7-4-5-7/h1-3,6-7H,4-5,8-10H2,(H,23,24);1-3,5-6H,4,7-9H2,(H,22,23);1-5H,6-8H2,(H,21,22);3-4,8H,1-2,5-7H2,(H,20,21);8H,1-7H2,(H,20,21);7H,1-6H2,(H,19,20).

What are the key properties of 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 2568.00 g/mol, XLogP of 23.46, 30 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 160535216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).