N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine

C24H26ClFN4 — CID 124782242

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESFc1ccc(Cn2nc(CNCCC3=CCCCC3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C24H26ClFN4/c25-22-15-21(26)12-11-20(22)17-30-28-23(24(29-30)19-9-5-2-6-10-19)16-27-14-13-18-7-3-1-4-8-18/h2,5-7,9-12,15,27H,1,3-4,8,13-14,16-17H2
InChIKeyFQVWOSBMWNWRLX-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.77
Rot. Bonds8

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 124782242) has the molecular formula C24H26ClFN4 and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID124782242
Molecular FormulaC24H26ClFN4
Molecular Weight424.95 g/mol
Exact Mass424.18
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESFc1ccc(Cn2nc(CNCCC3=CCCCC3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C24H26ClFN4/c25-22-15-21(26)12-11-20(22)17-30-28-23(24(29-30)19-9-5-2-6-10-19)16-27-14-13-18-7-3-1-4-8-18/h2,5-7,9-12,15,27H,1,3-4,8,13-14,16-17H2
InChIKeyFQVWOSBMWNWRLX-UHFFFAOYSA-N
XLogP5.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 124782242) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine is Fc1ccc(Cn2nc(CNCCC3=CCCCC3)c(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is FQVWOSBMWNWRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4/c25-22-15-21(26)12-11-20(22)17-30-28-23(24(29-30)19-9-5-2-6-10-19)16-27-14-13-18-7-3-1-4-8-18/h2,5-7,9-12,15,27H,1,3-4,8,13-14,16-17H2.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 424.95 g/mol, XLogP of 5.77, 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-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 124782242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).