N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen

C22H25F3N6O — CID 161429216

About N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen

N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 161429216) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
• PubChem CID: 161429216
• Molecular Formula: C22H25F3N6O
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.20
• IUPAC Name: N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
• SMILES: Cc1cc(Nc2ncn(-c3cc(F)c(F)cc3F)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
• InChI: InChI=1S/C22H23F3N6O.H2/c1-14-6-15(8-16(7-14)29-2-4-30(5-3-29)17-11-32-12-17)27-22-26-13-31(28-22)21-10-19(24)18(23)9-20(21)25;/h6-10,13,17H,2-5,11-12H2,1H3,(H,27,28);1H
• InChIKey: VXUBPTKVGSKBAY-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?

The IUPAC name of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen (CID 161429216) is N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen.

What is the SMILES notation for N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?

The canonical SMILES for N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3cc(F)c(F)cc3F)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H].

What is the InChIKey of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?

The InChIKey is VXUBPTKVGSKBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.H2/c1-14-6-15(8-16(7-14)29-2-4-30(5-3-29)17-11-32-12-17)27-22-26-13-31(28-22)21-10-19(24)18(23)9-20(21)25;/h6-10,13,17H,2-5,11-12H2,1H3,(H,27,28);1H.

What are the key properties of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?

N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 446.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 161429216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).