N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine

C24H20Cl3FN4 — CID 124782681

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESFc1ccc(Cn2nc(CNCCc3ccc(Cl)cc3Cl)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C24H20Cl3FN4/c25-19-8-6-16(21(26)12-19)10-11-29-14-23-24(17-4-2-1-3-5-17)31-32(30-23)15-18-7-9-20(28)13-22(18)27/h1-9,12-13,29H,10-11,14-15H2
InChIKeyIVBUMLAALVFXCO-UHFFFAOYSA-N
MW489.81 g/mol
LogP6.43
Rot. Bonds8

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 124782681) has the molecular formula C24H20Cl3FN4 and a molecular weight of 489.81 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID124782681
Molecular FormulaC24H20Cl3FN4
Molecular Weight489.81 g/mol
Exact Mass488.07
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESFc1ccc(Cn2nc(CNCCc3ccc(Cl)cc3Cl)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C24H20Cl3FN4/c25-19-8-6-16(21(26)12-19)10-11-29-14-23-24(17-4-2-1-3-5-17)31-32(30-23)15-18-7-9-20(28)13-22(18)27/h1-9,12-13,29H,10-11,14-15H2
InChIKeyIVBUMLAALVFXCO-UHFFFAOYSA-N
XLogP6.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.81
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 124782681) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine is Fc1ccc(Cn2nc(CNCCc3ccc(Cl)cc3Cl)c(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is IVBUMLAALVFXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3FN4/c25-19-8-6-16(21(26)12-19)10-11-29-14-23-24(17-4-2-1-3-5-17)31-32(30-23)15-18-7-9-20(28)13-22(18)27/h1-9,12-13,29H,10-11,14-15H2.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 489.81 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 124782681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).