2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C80H66Br5N15O10S5 — CID 158060008

About 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 158060008) has the molecular formula C80H66Br5N15O10S5 and a molecular weight of 1957.36 g/mol. Its IUPAC name is 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 158060008
• Molecular Formula: C80H66Br5N15O10S5
• Molecular Weight: 1957.36 g/mol
• Exact Mass: 1950.96
• IUPAC Name: 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: CCCc1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12.Cc1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc2ccccc2c1C1CC1.O=C(O)CSc1nnc(Br)n1-c1cccc2c(C3CC3)cccc12.O=C(O)CSc1nnc(Br)n1-c1cccc2ccccc12
• InChI: InChI=1S/2C17H14BrN3O2S.C17H16BrN3O2S.C15H12BrN3O2S.C14H10BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-6-2-4-12-11(10-7-8-10)3-1-5-13(12)14;18-16-19-20-17(24-9-14(22)23)21(16)13-8-7-10-3-1-2-4-12(10)15(13)11-5-6-11;1-2-5-11-8-9-14(13-7-4-3-6-12(11)13)21-16(18)19-20-17(21)24-10-15(22)23;1-9-6-7-12(11-5-3-2-4-10(9)11)19-14(16)17-18-15(19)22-8-13(20)21;15-13-16-17-14(21-8-12(19)20)18(13)11-7-3-5-9-4-1-2-6-10(9)11/h1-6,10H,7-9H2,(H,22,23);1-4,7-8,11H,5-6,9H2,(H,22,23);3-4,6-9H,2,5,10H2,1H3,(H,22,23);2-7H,8H2,1H3,(H,20,21);1-7H,8H2,(H,19,20)
• InChIKey: FKNHCCZKGKZYCG-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 340.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.36
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 158060008) is 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12.Cc1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc2ccccc2c1C1CC1.O=C(O)CSc1nnc(Br)n1-c1cccc2c(C3CC3)cccc12.O=C(O)CSc1nnc(Br)n1-c1cccc2ccccc12.

What is the InChIKey of 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is FKNHCCZKGKZYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14BrN3O2S.C17H16BrN3O2S.C15H12BrN3O2S.C14H10BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-6-2-4-12-11(10-7-8-10)3-1-5-13(12)14;18-16-19-20-17(24-9-14(22)23)21(16)13-8-7-10-3-1-2-4-12(10)15(13)11-5-6-11;1-2-5-11-8-9-14(13-7-4-3-6-12(11)13)21-16(18)19-20-17(21)24-10-15(22)23;1-9-6-7-12(11-5-3-2-4-10(9)11)19-14(16)17-18-15(19)22-8-13(20)21;15-13-16-17-14(21-8-12(19)20)18(13)11-7-3-5-9-4-1-2-6-10(9)11/h1-6,10H,7-9H2,(H,22,23);1-4,7-8,11H,5-6,9H2,(H,22,23);3-4,6-9H,2,5,10H2,1H3,(H,22,23);2-7H,8H2,1H3,(H,20,21);1-7H,8H2,(H,19,20).

What are the key properties of 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 1957.36 g/mol, XLogP of 19.81, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-(1-cyclopropylnaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid;2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 158060008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).