4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane

C33H44N6O3 — CID 143249522

About 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane (PubChem CID 143249522) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane.

Molecular Properties

• Compound Name: 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane
• PubChem CID: 143249522
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane
• SMILES: CC([C@@H](C)NCCOc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O.CCC
• InChI: InChI=1S/C30H36N6O3.C3H8/c1-23(31-16-21-39-29-6-4-3-5-7-29)24(2)36-30(38)35(22-32-36)27-10-8-25(9-11-27)33-17-19-34(20-18-33)26-12-14-28(37)15-13-26;1-3-2/h3-15,22-24,31,37H,16-21H2,1-2H3;3H2,1-2H3/t23-,24?;/m1./s1
• InChIKey: ZXEJTZGONRVMQR-MTJIYFAESA-N
• XLogP: 5.10
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane (CID 143249522) is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane.

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

The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane is CC([C@@H](C)NCCOc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O.CCC.

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

The InChIKey is ZXEJTZGONRVMQR-MTJIYFAESA-N. The full InChI is InChI=1S/C30H36N6O3.C3H8/c1-23(31-16-21-39-29-6-4-3-5-7-29)24(2)36-30(38)35(22-32-36)27-10-8-25(9-11-27)33-17-19-34(20-18-33)26-12-14-28(37)15-13-26;1-3-2/h3-15,22-24,31,37H,16-21H2,1-2H3;3H2,1-2H3/t23-,24?;/m1./s1.

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

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane has a molecular weight of 572.75 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane is sourced from PubChem (CID 143249522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).