2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C103H101Br6Cl2FN18O14S12 — CID 159594975

About 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 159594975) has the molecular formula C103H101Br6Cl2FN18O14S12 and a molecular weight of 2769.18 g/mol. Its IUPAC name is 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
• PubChem CID: 159594975
• Molecular Formula: C103H101Br6Cl2FN18O14S12
• Molecular Weight: 2769.18 g/mol
• Exact Mass: 2759.89
• IUPAC Name: 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
• SMILES: CC(Sc1nnc(Br)n1-c1sc(-c2ccc(Cl)c(Cl)c2)c2c1CCCC2)C(=O)O.COc1ccc(-c2sc(-n3c(Br)nnc3SC(C)C(=O)O)c3c2CCCC3)cc1.COc1ccc(-c2sc(-n3c(Br)nnc3SCC(=O)O)c3c2CCCC3)cc1.Cc1cc(-n2c(Br)nnc2SC(C(=O)O)C(C)C)sc1C1CC1.Cc1cc(-n2c(Br)nnc2SC(C)(C)C(=O)O)sc1C1CC1.Cc1cc(-n2c(Br)nnc2SC(C)C(=O)O)sc1-c1cccc(F)c1
• InChI: InChI=1S/C20H20BrN3O3S2.C19H16BrCl2N3O2S2.C19H18BrN3O3S2.C16H13BrFN3O2S2.C15H18BrN3O2S2.C14H16BrN3O2S2/c1-11(18(25)26)28-20-23-22-19(21)24(20)17-15-6-4-3-5-14(15)16(29-17)12-7-9-13(27-2)10-8-12;1-9(17(26)27)28-19-24-23-18(20)25(19)16-12-5-3-2-4-11(12)15(29-16)10-6-7-13(21)14(22)8-10;1-26-12-8-6-11(7-9-12)16-13-4-2-3-5-14(13)17(28-16)23-18(20)21-22-19(23)27-10-15(24)25;1-8-6-12(25-13(8)10-4-3-5-11(18)7-10)21-15(17)19-20-16(21)24-9(2)14(22)23;1-7(2)11(13(20)21)23-15-18-17-14(16)19(15)10-6-8(3)12(22-10)9-4-5-9;1-7-6-9(21-10(7)8-4-5-8)18-12(15)16-17-13(18)22-14(2,3)11(19)20/h7-11H,3-6H2,1-2H3,(H,25,26);6-9H,2-5H2,1H3,(H,26,27);6-9H,2-5,10H2,1H3,(H,24,25);3-7,9H,1-2H3,(H,22,23);6-7,9,11H,4-5H2,1-3H3,(H,20,21);6,8H,4-5H2,1-3H3,(H,19,20)
• InChIKey: MKSJYWRIKXZROS-UHFFFAOYSA-N
• XLogP: 30.02
• TPSA: 426.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.18
LogP ≤ 5	30.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 159594975) is 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(Br)n1-c1sc(-c2ccc(Cl)c(Cl)c2)c2c1CCCC2)C(=O)O.COc1ccc(-c2sc(-n3c(Br)nnc3SC(C)C(=O)O)c3c2CCCC3)cc1.COc1ccc(-c2sc(-n3c(Br)nnc3SCC(=O)O)c3c2CCCC3)cc1.Cc1cc(-n2c(Br)nnc2SC(C(=O)O)C(C)C)sc1C1CC1.Cc1cc(-n2c(Br)nnc2SC(C)(C)C(=O)O)sc1C1CC1.Cc1cc(-n2c(Br)nnc2SC(C)C(=O)O)sc1-c1cccc(F)c1.

What is the InChIKey of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

The InChIKey is MKSJYWRIKXZROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S2.C19H16BrCl2N3O2S2.C19H18BrN3O3S2.C16H13BrFN3O2S2.C15H18BrN3O2S2.C14H16BrN3O2S2/c1-11(18(25)26)28-20-23-22-19(21)24(20)17-15-6-4-3-5-14(15)16(29-17)12-7-9-13(27-2)10-8-12;1-9(17(26)27)28-19-24-23-18(20)25(19)16-12-5-3-2-4-11(12)15(29-16)10-6-7-13(21)14(22)8-10;1-26-12-8-6-11(7-9-12)16-13-4-2-3-5-14(13)17(28-16)23-18(20)21-22-19(23)27-10-15(24)25;1-8-6-12(25-13(8)10-4-3-5-11(18)7-10)21-15(17)19-20-16(21)24-9(2)14(22)23;1-7(2)11(13(20)21)23-15-18-17-14(16)19(15)10-6-8(3)12(22-10)9-4-5-9;1-7-6-9(21-10(7)8-4-5-8)18-12(15)16-17-13(18)22-14(2,3)11(19)20/h7-11H,3-6H2,1-2H3,(H,25,26);6-9H,2-5H2,1H3,(H,26,27);6-9H,2-5,10H2,1H3,(H,24,25);3-7,9H,1-2H3,(H,22,23);6-7,9,11H,4-5H2,1-3H3,(H,20,21);6,8H,4-5H2,1-3H3,(H,19,20).

What are the key properties of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 2769.18 g/mol, XLogP of 30.02, 33 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 159594975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).