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

C24H20Cl4N4 — CID 124895412

IUPAC2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESClc1ccc(CCNCc2nn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C24H20Cl4N4/c25-19-8-6-16(21(27)12-19)10-11-29-14-23-24(17-4-2-1-3-5-17)31-32(30-23)15-18-7-9-20(26)13-22(18)28/h1-9,12-13,29H,10-11,14-15H2
InChIKeyIPONICITOWLYAL-UHFFFAOYSA-N
MW506.26 g/mol
LogP6.94
Rot. Bonds8

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

2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124895412) has the molecular formula C24H20Cl4N4 and a molecular weight of 506.26 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124895412
Molecular FormulaC24H20Cl4N4
Molecular Weight506.26 g/mol
Exact Mass504.04
IUPAC Name2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESClc1ccc(CCNCc2nn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C24H20Cl4N4/c25-19-8-6-16(21(27)12-19)10-11-29-14-23-24(17-4-2-1-3-5-17)31-32(30-23)15-18-7-9-20(26)13-22(18)28/h1-9,12-13,29H,10-11,14-15H2
InChIKeyIPONICITOWLYAL-UHFFFAOYSA-N
XLogP6.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.26
LogP ≤ 56.94
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-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-morpholin-4-ylethanamine
CID 125114723
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 124869146
(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824295
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783157
(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823989
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124895412) is 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is Clc1ccc(CCNCc2nn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is IPONICITOWLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl4N4/c25-19-8-6-16(21(27)12-19)10-11-29-14-23-24(17-4-2-1-3-5-17)31-32(30-23)15-18-7-9-20(26)13-22(18)28/h1-9,12-13,29H,10-11,14-15H2.
What are the key properties of 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 506.26 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124895412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).