1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H25ClN6O3S — CID 23802426

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 23802426) has the molecular formula C27H25ClN6O3S and a molecular weight of 549.06 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 23802426
• Molecular Formula: C27H25ClN6O3S
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C27H25ClN6O3S/c28-21-4-6-22(7-5-21)34-26(20-2-1-9-29-15-20)30-31-27(34)38-17-25(35)33-12-10-32(11-13-33)16-19-3-8-23-24(14-19)37-18-36-23/h1-9,14-15H,10-13,16-18H2
• InChIKey: PRGHHPVMTZPTAL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 85.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 23802426) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is PRGHHPVMTZPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3S/c28-21-4-6-22(7-5-21)34-26(20-2-1-9-29-15-20)30-31-27(34)38-17-25(35)33-12-10-32(11-13-33)16-19-3-8-23-24(14-19)37-18-36-23/h1-9,14-15H,10-13,16-18H2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 549.06 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 23802426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).