2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid

C104H107Br3F6N20O15S5 — CID 160720118

About 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid

2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid (PubChem CID 160720118) has the molecular formula C104H107Br3F6N20O15S5 and a molecular weight of 2391.16 g/mol. Its IUPAC name is 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid
• PubChem CID: 160720118
• Molecular Formula: C104H107Br3F6N20O15S5
• Molecular Weight: 2391.16 g/mol
• Exact Mass: 2386.43
• IUPAC Name: 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid
• SMILES: CC(C)c1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)NCC(=O)O)c2ccccc12.CC(NC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CCc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)NCC(=O)O)c2ccccc12.Cc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)NCC(=O)O)c2ccccc12.Cc1ccc(-n2c(SC(C)(C)C(=O)NC(C)C(=O)O)nnc2C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C23H23F3N4O3S.C21H23BrN4O3S.C21H21F3N4O3S.C20H21BrN4O3S.C19H19BrN4O3S/c1-12(18(31)32)27-20(33)22(2,3)34-21-29-28-19(23(24,25)26)30(21)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17;1-12(2)13-9-10-16(15-8-6-5-7-14(13)15)26-19(22)24-25-20(26)30-21(3,4)18(29)23-11-17(27)28;1-11-9-10-15(14-8-6-5-7-13(11)14)28-17(21(22,23)24)26-27-19(28)32-20(3,4)18(31)25-12(2)16(29)30;1-4-12-9-10-15(14-8-6-5-7-13(12)14)25-18(21)23-24-19(25)29-20(2,3)17(28)22-11-16(26)27;1-11-8-9-14(13-7-5-4-6-12(11)13)24-17(20)22-23-18(24)28-19(2,3)16(27)21-10-15(25)26/h4-7,10-13H,8-9H2,1-3H3,(H,27,33)(H,31,32);5-10,12H,11H2,1-4H3,(H,23,29)(H,27,28);5-10,12H,1-4H3,(H,25,31)(H,29,30);5-10H,4,11H2,1-3H3,(H,22,28)(H,26,27);4-9H,10H2,1-3H3,(H,21,27)(H,25,26)
• InChIKey: RSZLEILSOCGKMW-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 485.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2391.16
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid (CID 160720118) is 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid is CC(C)c1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)NCC(=O)O)c2ccccc12.CC(NC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CCc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)NCC(=O)O)c2ccccc12.Cc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)NCC(=O)O)c2ccccc12.Cc1ccc(-n2c(SC(C)(C)C(=O)NC(C)C(=O)O)nnc2C(F)(F)F)c2ccccc12.

What is the InChIKey of 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid?

The InChIKey is RSZLEILSOCGKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S.C21H23BrN4O3S.C21H21F3N4O3S.C20H21BrN4O3S.C19H19BrN4O3S/c1-12(18(31)32)27-20(33)22(2,3)34-21-29-28-19(23(24,25)26)30(21)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17;1-12(2)13-9-10-16(15-8-6-5-7-14(13)15)26-19(22)24-25-20(26)30-21(3,4)18(29)23-11-17(27)28;1-11-9-10-15(14-8-6-5-7-13(11)14)28-17(21(22,23)24)26-27-19(28)32-20(3,4)18(31)25-12(2)16(29)30;1-4-12-9-10-15(14-8-6-5-7-13(12)14)25-18(21)23-24-19(25)29-20(2,3)17(28)22-11-16(26)27;1-11-8-9-14(13-7-5-4-6-12(11)13)24-17(20)22-23-18(24)28-19(2,3)16(27)21-10-15(25)26/h4-7,10-13H,8-9H2,1-3H3,(H,27,33)(H,31,32);5-10,12H,11H2,1-4H3,(H,23,29)(H,27,28);5-10,12H,1-4H3,(H,25,31)(H,29,30);5-10H,4,11H2,1-3H3,(H,22,28)(H,26,27);4-9H,10H2,1-3H3,(H,21,27)(H,25,26).

What are the key properties of 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid?

2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid has a molecular weight of 2391.16 g/mol, XLogP of 20.74, 33 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[5-bromo-4-(4-propan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]acetic acid;2-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 160720118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).