N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine

C24H26ClFN4 — CID 124781848

IUPACN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESFc1cccc(Cl)c1Cn1nc(CNCCC2=CCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C24H26ClFN4/c25-21-12-7-13-22(26)20(21)17-30-28-23(24(29-30)19-10-5-2-6-11-19)16-27-15-14-18-8-3-1-4-9-18/h2,5-8,10-13,27H,1,3-4,9,14-17H2
InChIKeyBPWSTWATAXFWKT-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.77
Rot. Bonds8

About N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 124781848) has the molecular formula C24H26ClFN4 and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID124781848
Molecular FormulaC24H26ClFN4
Molecular Weight424.95 g/mol
Exact Mass424.18
IUPAC NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESFc1cccc(Cl)c1Cn1nc(CNCCC2=CCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C24H26ClFN4/c25-21-12-7-13-22(26)20(21)17-30-28-23(24(29-30)19-10-5-2-6-11-19)16-27-15-14-18-8-3-1-4-9-18/h2,5-8,10-13,27H,1,3-4,9,14-17H2
InChIKeyBPWSTWATAXFWKT-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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Related Compounds

2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895664
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783157
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
CID 124825154
2-(cyclohexen-1-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 30056275
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825962
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
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]propan-2-amine
CID 124810179
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532151
(2S)-1-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826116
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 124781848) is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine is Fc1cccc(Cl)c1Cn1nc(CNCCC2=CCCCC2)c(-c2ccccc2)n1.
What is the InChIKey of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is BPWSTWATAXFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4/c25-21-12-7-13-22(26)20(21)17-30-28-23(24(29-30)19-10-5-2-6-11-19)16-27-15-14-18-8-3-1-4-9-18/h2,5-8,10-13,27H,1,3-4,9,14-17H2.
What are the key properties of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[2-[(2-chloro-6-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-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 124781848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).