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

C24H21ClF2N4 — CID 124781954

IUPACN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESFc1ccc(CCNCc2nn(Cc3c(F)cccc3Cl)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H21ClF2N4/c25-21-7-4-8-22(27)20(21)16-31-29-23(24(30-31)18-5-2-1-3-6-18)15-28-14-13-17-9-11-19(26)12-10-17/h1-12,28H,13-16H2
InChIKeyCKTQFJNRCVXAPN-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.26
Rot. Bonds8

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

N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 124781954) has the molecular formula C24H21ClF2N4 and a molecular weight of 438.91 g/mol. Its IUPAC name is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID124781954
Molecular FormulaC24H21ClF2N4
Molecular Weight438.91 g/mol
Exact Mass438.14
IUPAC NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESFc1ccc(CCNCc2nn(Cc3c(F)cccc3Cl)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H21ClF2N4/c25-21-7-4-8-22(27)20(21)16-31-29-23(24(30-31)18-5-2-1-3-6-18)15-28-14-13-17-9-11-19(26)12-10-17/h1-12,28H,13-16H2
InChIKeyCKTQFJNRCVXAPN-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'}

Analyze N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine (CID 124781954) is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine is Fc1ccc(CCNCc2nn(Cc3c(F)cccc3Cl)nc2-c2ccccc2)cc1.
What is the InChIKey of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is CKTQFJNRCVXAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4/c25-21-7-4-8-22(27)20(21)16-31-29-23(24(30-31)18-5-2-1-3-6-18)15-28-14-13-17-9-11-19(26)12-10-17/h1-12,28H,13-16H2.
What are the key properties of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine?
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-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-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 124781954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).