4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one

C37H44F2N8O3S — CID 91344708

About 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one

4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 91344708) has the molecular formula C37H44F2N8O3S and a molecular weight of 718.88 g/mol. Its IUPAC name is 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one
• PubChem CID: 91344708
• Molecular Formula: C37H44F2N8O3S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.32
• IUPAC Name: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one
• SMILES: CC(O)C(C)N1NC(C)N(c2ccc(N3CCN(c4ccc(CSC5CCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O
• InChI: InChI=1S/C37H44F2N8O3S/c1-25(26(2)48)47-36(49)46(27(3)42-47)32-11-9-31(10-12-32)44-18-16-43(17-19-44)30-7-4-28(5-8-30)21-51-35-14-15-37(50-35,22-45-24-40-23-41-45)33-13-6-29(38)20-34(33)39/h4-13,20,23-27,35,42,48H,14-19,21-22H2,1-3H3
• InChIKey: YWFOKCZSELOSBG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 102.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one?

The IUPAC name of 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one (CID 91344708) is 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one?

The canonical SMILES for 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one is CC(O)C(C)N1NC(C)N(c2ccc(N3CCN(c4ccc(CSC5CCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O.

What is the InChIKey of 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one?

The InChIKey is YWFOKCZSELOSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N8O3S/c1-25(26(2)48)47-36(49)46(27(3)42-47)32-11-9-31(10-12-32)44-18-16-43(17-19-44)30-7-4-28(5-8-30)21-51-35-14-15-37(50-35,22-45-24-40-23-41-45)33-13-6-29(38)20-34(33)39/h4-13,20,23-27,35,42,48H,14-19,21-22H2,1-3H3.

What are the key properties of 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one?

4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 718.88 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 91344708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).