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

C20H22ClFN4 — CID 124825154

IUPACN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1nn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C20H22ClFN4/c1-2-3-12-23-13-19-20(15-8-5-4-6-9-15)25-26(24-19)14-16-17(21)10-7-11-18(16)22/h4-11,23H,2-3,12-14H2,1H3
InChIKeyUYPBKVJVZMXBDI-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.68
Rot. Bonds8

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

N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine (PubChem CID 124825154) has the molecular formula C20H22ClFN4 and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
PubChem CID124825154
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1nn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C20H22ClFN4/c1-2-3-12-23-13-19-20(15-8-5-4-6-9-15)25-26(24-19)14-16-17(21)10-7-11-18(16)22/h4-11,23H,2-3,12-14H2,1H3
InChIKeyUYPBKVJVZMXBDI-UHFFFAOYSA-N
XLogP4.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.68
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

N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783157
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
CID 124797378
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825962
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 124781848
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine
CID 124782814
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
(2S)-1-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826116
N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine
CID 119027529
N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine (CID 124825154) is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine is CCCCNCc1nn(Cc2c(F)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine?
The InChIKey is UYPBKVJVZMXBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-2-3-12-23-13-19-20(15-8-5-4-6-9-15)25-26(24-19)14-16-17(21)10-7-11-18(16)22/h4-11,23H,2-3,12-14H2,1H3.
What are the key properties of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine?
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine has a molecular weight of 372.88 g/mol, XLogP of 4.68, 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]butan-1-amine is sourced from PubChem (CID 124825154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).