N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine

C24H21Cl2FN4 — CID 124783157

IUPACN-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C24H21Cl2FN4/c25-20-10-6-11-21(26)19(20)16-31-29-23(24(30-31)18-8-2-1-3-9-18)15-28-14-13-17-7-4-5-12-22(17)27/h1-12,28H,13-16H2
InChIKeyMHSKJYIBOIWFLH-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.77
Rot. Bonds8

About N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine

N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 124783157) has the molecular formula C24H21Cl2FN4 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID124783157
Molecular FormulaC24H21Cl2FN4
Molecular Weight455.36 g/mol
Exact Mass454.11
IUPAC NameN-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C24H21Cl2FN4/c25-20-10-6-11-21(26)19(20)16-31-29-23(24(30-31)18-8-2-1-3-9-18)15-28-14-13-17-7-4-5-12-22(17)27/h1-12,28H,13-16H2
InChIKeyMHSKJYIBOIWFLH-UHFFFAOYSA-N
XLogP5.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.77
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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Related Compounds

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
CID 124825154
2-(2-fluorophenyl)-N-[(5-phenyl-2-propyltriazol-4-yl)methyl]ethanamine
CID 124808324
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 124781848
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825962
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
CID 124797378
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
(2S)-1-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826116
N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124810179
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 124783157) is N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccccc1CCNCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is MHSKJYIBOIWFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4/c25-20-10-6-11-21(26)19(20)16-31-29-23(24(30-31)18-8-2-1-3-9-18)15-28-14-13-17-7-4-5-12-22(17)27/h1-12,28H,13-16H2.
What are the key properties of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 455.36 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 124783157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).