5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

C32H28BrN9OS — CID 166346275

About 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 166346275) has the molecular formula C32H28BrN9OS and a molecular weight of 666.61 g/mol. Its IUPAC name is 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
• PubChem CID: 166346275
• Molecular Formula: C32H28BrN9OS
• Molecular Weight: 666.61 g/mol
• Exact Mass: 665.13
• IUPAC Name: 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
• SMILES: Cc1cccc(N2CCN(c3ccc(-c4noc(CSc5nnc(-c6cccnc6)n5-c5ccc(Br)cc5)n4)cn3)CC2)c1
• InChI: InChI=1S/C32H28BrN9OS/c1-22-4-2-6-27(18-22)40-14-16-41(17-15-40)28-12-7-23(20-35-28)30-36-29(43-39-30)21-44-32-38-37-31(24-5-3-13-34-19-24)42(32)26-10-8-25(33)9-11-26/h2-13,18-20H,14-17,21H2,1H3
• InChIKey: BUSFCFVRYSZWSW-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 101.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (CID 166346275) is 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is Cc1cccc(N2CCN(c3ccc(-c4noc(CSc5nnc(-c6cccnc6)n5-c5ccc(Br)cc5)n4)cn3)CC2)c1.

What is the InChIKey of 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

The InChIKey is BUSFCFVRYSZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN9OS/c1-22-4-2-6-27(18-22)40-14-16-41(17-15-40)28-12-7-23(20-35-28)30-36-29(43-39-30)21-44-32-38-37-31(24-5-3-13-34-19-24)42(32)26-10-8-25(33)9-11-26/h2-13,18-20H,14-17,21H2,1H3.

What are the key properties of 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 666.61 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166346275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).