N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

C21H26FN5 — CID 125114251

IUPACN-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H26FN5/c1-26(2)14-6-13-23-15-20-21(18-7-4-3-5-8-18)25-27(24-20)16-17-9-11-19(22)12-10-17/h3-5,7-12,23H,6,13-16H2,1-2H3
InChIKeyCLMDMEHHXIJRJO-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.17
Rot. Bonds9

About N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 125114251) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID125114251
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC NameN-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H26FN5/c1-26(2)14-6-13-23-15-20-21(18-7-4-3-5-8-18)25-27(24-20)16-17-9-11-19(22)12-10-17/h3-5,7-12,23H,6,13-16H2,1-2H3
InChIKeyCLMDMEHHXIJRJO-UHFFFAOYSA-N
XLogP3.17
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903
3-ethoxy-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124826120
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
2-methoxy-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817694
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826046
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
CID 124825154
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 125114251) is N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is CLMDMEHHXIJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5/c1-26(2)14-6-13-23-15-20-21(18-7-4-3-5-8-18)25-27(24-20)16-17-9-11-19(22)12-10-17/h3-5,7-12,23H,6,13-16H2,1-2H3.
What are the key properties of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 367.47 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 125114251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).