4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane

C37H46F2N8O4S2 — CID 159307480

About 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane

4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane (PubChem CID 159307480) has the molecular formula C37H46F2N8O4S2 and a molecular weight of 768.96 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane
• PubChem CID: 159307480
• Molecular Formula: C37H46F2N8O4S2
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.31
• IUPAC Name: 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane
• SMILES: CCC([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.S.S
• InChI: InChI=1S/C37H42F2N8O4.2H2S/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39;;/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3;2*1H2/t26-,27+,35?,37-;;/m0../s1
• InChIKey: LCCHLJHAGWAXAV-KCLYHUTOSA-N
• XLogP: 4.80
• TPSA: 115.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane?

The IUPAC name of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane (CID 159307480) is 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane.

What is the SMILES notation for 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane?

The canonical SMILES for 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane is CCC([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.S.S.

What is the InChIKey of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane?

The InChIKey is LCCHLJHAGWAXAV-KCLYHUTOSA-N. The full InChI is InChI=1S/C37H42F2N8O4.2H2S/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39;;/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3;2*1H2/t26-,27+,35?,37-;;/m0../s1.

What are the key properties of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane?

4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane has a molecular weight of 768.96 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane is sourced from PubChem (CID 159307480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).