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

C106H109Br2F9N20O15S5 — CID 161270727

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

2-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid (PubChem CID 161270727) has the molecular formula C106H109Br2F9N20O15S5 and a molecular weight of 2394.29 g/mol. Its IUPAC name is 2-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid
• PubChem CID: 161270727
• Molecular Formula: C106H109Br2F9N20O15S5
• Molecular Weight: 2394.29 g/mol
• Exact Mass: 2390.52
• IUPAC Name: 2-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(C)(C)Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(NC(=O)C(C)(C)Sc1nnc(Br)n1-c1cccc2ccccc12)C(=O)O.CC(NC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C(C)C)c2ccccc12)C(=O)O.CC(NC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1cccc2ccccc12)C(=O)O.CCc1ccc(-n2c(SC(C)(C)C(=O)NC(C)C(=O)O)nnc2C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C23H25F3N4O3S.C22H23BrN4O3S.C22H23F3N4O3S.C20H19F3N4O3S.C19H19BrN4O3S/c1-12(2)14-10-11-17(16-9-7-6-8-15(14)16)30-19(23(24,25)26)28-29-21(30)34-22(4,5)20(33)27-13(3)18(31)32;1-12(18(28)29)24-19(30)22(2,3)31-21-26-25-20(23)27(21)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17;1-5-13-10-11-16(15-9-7-6-8-14(13)15)29-18(22(23,24)25)27-28-20(29)33-21(3,4)19(32)26-12(2)17(30)31;1-11(15(28)29)24-17(30)19(2,3)31-18-26-25-16(20(21,22)23)27(18)14-10-6-8-12-7-4-5-9-13(12)14;1-11(15(25)26)21-16(27)19(2,3)28-18-23-22-17(20)24(18)14-10-6-8-12-7-4-5-9-13(12)14/h6-13H,1-5H3,(H,27,33)(H,31,32);4-7,10-13H,8-9H2,1-3H3,(H,24,30)(H,28,29);6-12H,5H2,1-4H3,(H,26,32)(H,30,31);4-11H,1-3H3,(H,24,30)(H,28,29);4-11H,1-3H3,(H,21,27)(H,25,26)
• InChIKey: VDTXOYBGXRIBTQ-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 485.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.29
LogP ≤ 5	21.55
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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid (CID 161270727) is 2-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid is CC(NC(=O)C(C)(C)Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(NC(=O)C(C)(C)Sc1nnc(Br)n1-c1cccc2ccccc12)C(=O)O.CC(NC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C(C)C)c2ccccc12)C(=O)O.CC(NC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1cccc2ccccc12)C(=O)O.CCc1ccc(-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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid?

The InChIKey is VDTXOYBGXRIBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S.C22H23BrN4O3S.C22H23F3N4O3S.C20H19F3N4O3S.C19H19BrN4O3S/c1-12(2)14-10-11-17(16-9-7-6-8-15(14)16)30-19(23(24,25)26)28-29-21(30)34-22(4,5)20(33)27-13(3)18(31)32;1-12(18(28)29)24-19(30)22(2,3)31-21-26-25-20(23)27(21)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17;1-5-13-10-11-16(15-9-7-6-8-14(13)15)29-18(22(23,24)25)27-28-20(29)33-21(3,4)19(32)26-12(2)17(30)31;1-11(15(28)29)24-17(30)19(2,3)31-18-26-25-16(20(21,22)23)27(18)14-10-6-8-12-7-4-5-9-13(12)14;1-11(15(25)26)21-16(27)19(2,3)28-18-23-22-17(20)24(18)14-10-6-8-12-7-4-5-9-13(12)14/h6-13H,1-5H3,(H,27,33)(H,31,32);4-7,10-13H,8-9H2,1-3H3,(H,24,30)(H,28,29);6-12H,5H2,1-4H3,(H,26,32)(H,30,31);4-11H,1-3H3,(H,24,30)(H,28,29);4-11H,1-3H3,(H,21,27)(H,25,26).

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

2-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid has a molecular weight of 2394.29 g/mol, XLogP of 21.55, 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-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid;2-[[2-methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 161270727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).