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

C24H22ClFN4 — CID 124781688

IUPAC2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESFc1ccc(Cn2nc(CNCCc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H22ClFN4/c25-21-10-6-18(7-11-21)14-15-27-16-23-24(20-4-2-1-3-5-20)29-30(28-23)17-19-8-12-22(26)13-9-19/h1-13,27H,14-17H2
InChIKeyAMQKRGTZFKDMHE-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.12
Rot. Bonds8

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

2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124781688) has the molecular formula C24H22ClFN4 and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124781688
Molecular FormulaC24H22ClFN4
Molecular Weight420.92 g/mol
Exact Mass420.15
IUPAC Name2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESFc1ccc(Cn2nc(CNCCc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H22ClFN4/c25-21-10-6-18(7-11-21)14-15-27-16-23-24(20-4-2-1-3-5-20)29-30(28-23)17-19-8-12-22(26)13-9-19/h1-13,27H,14-17H2
InChIKeyAMQKRGTZFKDMHE-UHFFFAOYSA-N
XLogP5.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124781688) is 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is Fc1ccc(Cn2nc(CNCCc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is AMQKRGTZFKDMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4/c25-21-10-6-18(7-11-21)14-15-27-16-23-24(20-4-2-1-3-5-20)29-30(28-23)17-19-8-12-22(26)13-9-19/h1-13,27H,14-17H2.
What are the key properties of 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 420.92 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124781688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).