3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline

C129H119FN24S5 — CID 158087418

About 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline

3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline (PubChem CID 158087418) has the molecular formula C129H119FN24S5 and a molecular weight of 2184.87 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
• PubChem CID: 158087418
• Molecular Formula: C129H119FN24S5
• Molecular Weight: 2184.87 g/mol
• Exact Mass: 2182.86
• IUPAC Name: 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
• SMILES: C1=NC(CCCn2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccc3ccccc3n2)=CC1.C1=NC(CCCn2c(SCc3ccccc3)nnc2-c2ccc3ccccc3c2)=CC1.C1=NC(CCCn2c(SCc3ccccc3)nnc2-c2ccc3ccccc3n2)=CC1.C1=NC(CCCn2c(SCc3ccccc3)nnc2-c2cccc3ccccc23)=CC1.Fc1ccc2[nH]c(-c3nnc(SCc4ccccc4)n3CCCC3=CCC=N3)cc2c1
• InChI: InChI=1S/C28H26N6S.2C26H24N4S.C25H23N5S.C24H22FN5S/c1-3-11-24-20(7-1)13-14-26(31-24)27-32-33-28(34(27)17-6-9-22-8-5-16-29-22)35-18-15-21-19-30-25-12-4-2-10-23(21)25;1-2-9-20(10-3-1)19-31-26-29-28-25(30(26)18-8-14-22-13-7-17-27-22)24-16-6-12-21-11-4-5-15-23(21)24;1-2-8-20(9-3-1)19-31-26-29-28-25(30(26)17-7-13-24-12-6-16-27-24)23-15-14-21-10-4-5-11-22(21)18-23;1-2-8-19(9-3-1)18-31-25-29-28-24(30(25)17-7-12-21-11-6-16-26-21)23-15-14-20-10-4-5-13-22(20)27-23;25-19-10-11-21-18(14-19)15-22(27-21)23-28-29-24(31-16-17-6-2-1-3-7-17)30(23)13-5-9-20-8-4-12-26-20/h1-4,7-8,10-14,16,19,30H,5-6,9,15,17-18H2;1-6,9-13,15-17H,7-8,14,18-19H2;1-5,8-12,14-16,18H,6-7,13,17,19H2;1-5,8-11,13-16H,6-7,12,17-18H2;1-3,6-8,10-12,14-15,27H,4-5,9,13,16H2
• InChIKey: FNRJGKSYNACBRK-UHFFFAOYSA-N
• XLogP: 31.43
• TPSA: 272.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.87
LogP ≤ 5	31.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?

The IUPAC name of 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline (CID 158087418) is 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline.

What is the SMILES notation for 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?

The canonical SMILES for 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline is C1=NC(CCCn2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccc3ccccc3n2)=CC1.C1=NC(CCCn2c(SCc3ccccc3)nnc2-c2ccc3ccccc3c2)=CC1.C1=NC(CCCn2c(SCc3ccccc3)nnc2-c2ccc3ccccc3n2)=CC1.C1=NC(CCCn2c(SCc3ccccc3)nnc2-c2cccc3ccccc23)=CC1.Fc1ccc2[nH]c(-c3nnc(SCc4ccccc4)n3CCCC3=CCC=N3)cc2c1.

What is the InChIKey of 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?

The InChIKey is FNRJGKSYNACBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6S.2C26H24N4S.C25H23N5S.C24H22FN5S/c1-3-11-24-20(7-1)13-14-26(31-24)27-32-33-28(34(27)17-6-9-22-8-5-16-29-22)35-18-15-21-19-30-25-12-4-2-10-23(21)25;1-2-9-20(10-3-1)19-31-26-29-28-25(30(26)18-8-14-22-13-7-17-27-22)24-16-6-12-21-11-4-5-15-23(21)24;1-2-8-20(9-3-1)19-31-26-29-28-25(30(26)17-7-13-24-12-6-16-27-24)23-15-14-21-10-4-5-11-22(21)18-23;1-2-8-19(9-3-1)18-31-25-29-28-24(30(25)17-7-12-21-11-6-16-26-21)23-15-14-20-10-4-5-13-22(20)27-23;25-19-10-11-21-18(14-19)15-22(27-21)23-28-29-24(31-16-17-6-2-1-3-7-17)30(23)13-5-9-20-8-4-12-26-20/h1-4,7-8,10-14,16,19,30H,5-6,9,15,17-18H2;1-6,9-13,15-17H,7-8,14,18-19H2;1-5,8-12,14-16,18H,6-7,13,17,19H2;1-5,8-11,13-16H,6-7,12,17-18H2;1-3,6-8,10-12,14-15,27H,4-5,9,13,16H2.

What are the key properties of 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?

3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline has a molecular weight of 2184.87 g/mol, XLogP of 31.43, 41 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline is sourced from PubChem (CID 158087418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).