4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one

C30H36N6O2 — CID 70098506

About 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one (PubChem CID 70098506) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one
• PubChem CID: 70098506
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one
• SMILES: C[C@@H](N[C@H](C)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O)c1ccccc1
• InChI: InChI=1S/C30H36N6O2/c1-22(32-23(2)25-7-5-4-6-8-25)24(3)36-30(38)35(21-31-36)28-11-9-26(10-12-28)33-17-19-34(20-18-33)27-13-15-29(37)16-14-27/h4-16,21-24,32,37H,17-20H2,1-3H3/t22-,23-,24+/m1/s1
• InChIKey: NMKFJKAXVILYHK-SMIHKQSGSA-N
• XLogP: 4.37
• TPSA: 78.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one (CID 70098506) is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one is C[C@@H](N[C@H](C)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O)c1ccccc1.

What is the InChIKey of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one?

The InChIKey is NMKFJKAXVILYHK-SMIHKQSGSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-22(32-23(2)25-7-5-4-6-8-25)24(3)36-30(38)35(21-31-36)28-11-9-26(10-12-28)33-17-19-34(20-18-33)27-13-15-29(37)16-14-27/h4-16,21-24,32,37H,17-20H2,1-3H3/t22-,23-,24+/m1/s1.

What are the key properties of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one?

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 512.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70098506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).