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

C24H21ClF2N4 — CID 124783299

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccc(Cn2nc(CNCCc3ccccc3F)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C24H21ClF2N4/c25-21-14-20(26)11-10-19(21)16-31-29-23(24(30-31)18-7-2-1-3-8-18)15-28-13-12-17-6-4-5-9-22(17)27/h1-11,14,28H,12-13,15-16H2
InChIKeyNLCJDEFBPRTCIJ-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.26
Rot. Bonds8

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

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 124783299) has the molecular formula C24H21ClF2N4 and a molecular weight of 438.91 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID124783299
Molecular FormulaC24H21ClF2N4
Molecular Weight438.91 g/mol
Exact Mass438.14
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccc(Cn2nc(CNCCc3ccccc3F)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C24H21ClF2N4/c25-21-14-20(26)11-10-19(21)16-31-29-23(24(30-31)18-7-2-1-3-8-18)15-28-13-12-17-6-4-5-9-22(17)27/h1-11,14,28H,12-13,15-16H2
InChIKeyNLCJDEFBPRTCIJ-UHFFFAOYSA-N
XLogP5.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.26
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

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]-2-(2-fluorophenyl)ethanamine
CID 124783157
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 124796633
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
2-(2-fluorophenyl)-N-[(5-phenyl-2-propyltriazol-4-yl)methyl]ethanamine
CID 124808324
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114746
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
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-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 124783299) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccc(Cn2nc(CNCCc3ccccc3F)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-fluorophenyl)ethanamine?
The InChIKey is NLCJDEFBPRTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4/c25-21-14-20(26)11-10-19(21)16-31-29-23(24(30-31)18-7-2-1-3-8-18)15-28-13-12-17-6-4-5-9-22(17)27/h1-11,14,28H,12-13,15-16H2.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 438.91 g/mol, XLogP of 5.26, 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-fluorophenyl)ethanamine is sourced from PubChem (CID 124783299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).