2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole

C35H43N9O4 — CID 144755125

About 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole

2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole (PubChem CID 144755125) has the molecular formula C35H43N9O4 and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole.

Molecular Properties

• Compound Name: 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole
• PubChem CID: 144755125
• Molecular Formula: C35H43N9O4
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.34
• IUPAC Name: 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole
• SMILES: CC(N)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5COC(c6ccccc6)O5)cc4)CC3)cc2)c1=O.Cn1nccn1
• InChI: InChI=1S/C32H38N6O4.C3H5N3/c1-23(33)24(2)38-32(39)37(22-34-38)28-10-8-26(9-11-28)35-16-18-36(19-17-35)27-12-14-29(15-13-27)40-20-30-21-41-31(42-30)25-6-4-3-5-7-25;1-6-4-2-3-5-6/h3-15,22-24,30-31H,16-21,33H2,1-2H3;2-3H,1H3/t23?,24?,30-,31?;/m1./s1
• InChIKey: NDIAPBLUOPAACS-OGHGIDSYSA-N
• XLogP: 3.58
• TPSA: 130.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole?

The IUPAC name of 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole (CID 144755125) is 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole.

What is the SMILES notation for 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole?

The canonical SMILES for 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole is CC(N)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5COC(c6ccccc6)O5)cc4)CC3)cc2)c1=O.Cn1nccn1.

What is the InChIKey of 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole?

The InChIKey is NDIAPBLUOPAACS-OGHGIDSYSA-N. The full InChI is InChI=1S/C32H38N6O4.C3H5N3/c1-23(33)24(2)38-32(39)37(22-34-38)28-10-8-26(9-11-28)35-16-18-36(19-17-35)27-12-14-29(15-13-27)40-20-30-21-41-31(42-30)25-6-4-3-5-7-25;1-6-4-2-3-5-6/h3-15,22-24,30-31H,16-21,33H2,1-2H3;2-3H,1H3/t23?,24?,30-,31?;/m1./s1.

What are the key properties of 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole?

2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole has a molecular weight of 653.79 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole is sourced from PubChem (CID 144755125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).