N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine

C27H37ClFN5 — CID 125114495

About N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine

N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine (PubChem CID 125114495) has the molecular formula C27H37ClFN5 and a molecular weight of 486.08 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
• PubChem CID: 125114495
• Molecular Formula: C27H37ClFN5
• Molecular Weight: 486.08 g/mol
• Exact Mass: 485.27
• IUPAC Name: N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
• SMILES: CCCCN(CCCC)CCCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1
• InChI: InChI=1S/C27H37ClFN5/c1-3-5-16-33(17-6-4-2)18-10-15-30-20-26-27(22-11-8-7-9-12-22)32-34(31-26)21-23-13-14-24(29)19-25(23)28/h7-9,11-14,19,30H,3-6,10,15-18,20-21H2,1-2H3
• InChIKey: MARYKSCVZSUMAE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.08
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?

The IUPAC name of N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine (CID 125114495) is N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine.

What is the SMILES notation for N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?

The canonical SMILES for N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1.

What is the InChIKey of N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?

The InChIKey is MARYKSCVZSUMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN5/c1-3-5-16-33(17-6-4-2)18-10-15-30-20-26-27(22-11-8-7-9-12-22)32-34(31-26)21-23-13-14-24(29)19-25(23)28/h7-9,11-14,19,30H,3-6,10,15-18,20-21H2,1-2H3.

What are the key properties of N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?

N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine has a molecular weight of 486.08 g/mol, XLogP of 6.17, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 125114495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).