3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine

C23H26N6 — CID 125115068

IUPAC3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
SMILESCc1ccc(Cn2nc(CNCCCn3ccnc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H26N6/c1-19-8-10-20(11-9-19)17-29-26-22(23(27-29)21-6-3-2-4-7-21)16-24-12-5-14-28-15-13-25-18-28/h2-4,6-11,13,15,18,24H,5,12,14,16-17H2,1H3
InChIKeyJEGCDOSXJIINCT-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.68
Rot. Bonds9

About 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine

3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine (PubChem CID 125115068) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
PubChem CID125115068
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
SMILESCc1ccc(Cn2nc(CNCCCn3ccnc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H26N6/c1-19-8-10-20(11-9-19)17-29-26-22(23(27-29)21-6-3-2-4-7-21)16-24-12-5-14-28-15-13-25-18-28/h2-4,6-11,13,15,18,24H,5,12,14,16-17H2,1H3
InChIKeyJEGCDOSXJIINCT-UHFFFAOYSA-N
XLogP3.68
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
2-methoxy-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817694
N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-pyridin-2-ylmethanamine
CID 125114228
N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114251
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
3-imidazol-1-yl-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 17156318
3-imidazol-1-yl-N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 42197487
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
3-ethoxy-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124826120
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826046

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine (CID 125115068) is 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine is Cc1ccc(Cn2nc(CNCCCn3ccnc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
The InChIKey is JEGCDOSXJIINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-19-8-10-20(11-9-19)17-29-26-22(23(27-29)21-6-3-2-4-7-21)16-24-12-5-14-28-15-13-25-18-28/h2-4,6-11,13,15,18,24H,5,12,14,16-17H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine has a molecular weight of 386.50 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 125115068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).