N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine

C24H22Cl2N4 — CID 124895635

IUPACN-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
SMILESClc1ccc(Cn2nc(CNCCc3ccccc3)c(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C24H22Cl2N4/c25-21-12-11-19(15-22(21)26)17-30-28-23(24(29-30)20-9-5-2-6-10-20)16-27-14-13-18-7-3-1-4-8-18/h1-12,15,27H,13-14,16-17H2
InChIKeyOJLIWOGETZNNPM-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.63
Rot. Bonds8

About N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine

N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine (PubChem CID 124895635) has the molecular formula C24H22Cl2N4 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
PubChem CID124895635
Molecular FormulaC24H22Cl2N4
Molecular Weight437.37 g/mol
Exact Mass436.12
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
SMILESClc1ccc(Cn2nc(CNCCc3ccccc3)c(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C24H22Cl2N4/c25-21-12-11-19(15-22(21)26)17-30-28-23(24(29-30)20-9-5-2-6-10-20)16-27-14-13-18-7-3-1-4-8-18/h1-12,15,27H,13-14,16-17H2
InChIKeyOJLIWOGETZNNPM-UHFFFAOYSA-N
XLogP5.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.63
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

4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895664
(2S)-1-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826754
(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol
CID 124786663
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
CID 125114678
2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine
CID 124806285
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826046
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine (CID 124895635) is N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine is Clc1ccc(Cn2nc(CNCCc3ccccc3)c(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine?
The InChIKey is OJLIWOGETZNNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4/c25-21-12-11-19(15-22(21)26)17-30-28-23(24(29-30)20-9-5-2-6-10-20)16-27-14-13-18-7-3-1-4-8-18/h1-12,15,27H,13-14,16-17H2.
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine?
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine has a molecular weight of 437.37 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 124895635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).