4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde

C21H26N6O — CID 53359660

IUPAC4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde
SMILESC/C(=C\c1ccc(C=O)cc1)Cn1cc(CCCCCc2cnc(N)[nH]2)nn1
InChIInChI=1S/C21H26N6O/c1-16(11-17-7-9-18(15-28)10-8-17)13-27-14-20(25-26-27)6-4-2-3-5-19-12-23-21(22)24-19/h7-12,14-15H,2-6,13H2,1H3,(H3,22,23,24)/b16-11+
InChIKeyHEPVAHWRILGWRI-LFIBNONCSA-N
MW378.48 g/mol
LogP3.45
Rot. Bonds10

About 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde

4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde (PubChem CID 53359660) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde
PubChem CID53359660
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde
SMILESC/C(=C\c1ccc(C=O)cc1)Cn1cc(CCCCCc2cnc(N)[nH]2)nn1
InChIInChI=1S/C21H26N6O/c1-16(11-17-7-9-18(15-28)10-8-17)13-27-14-20(25-26-27)6-4-2-3-5-19-12-23-21(22)24-19/h7-12,14-15H,2-6,13H2,1H3,(H3,22,23,24)/b16-11+
InChIKeyHEPVAHWRILGWRI-LFIBNONCSA-N
XLogP3.45
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[1-[(E)-3-[4-(aminomethyl)phenyl]-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine
CID 53359804
5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride
CID 53359797
N-[5-[5-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-yl]acetamide
CID 53360818
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
CID 169425637
4-(4-fluorophenyl)-5-[5-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine
CID 56838715
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-5-phenylpentan-2-one
CID 58264426
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 52942112
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one
CID 58264428
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde?
The IUPAC name of 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde (CID 53359660) is 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde?
The canonical SMILES for 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde is C/C(=C\c1ccc(C=O)cc1)Cn1cc(CCCCCc2cnc(N)[nH]2)nn1.
What is the InChIKey of 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde?
The InChIKey is HEPVAHWRILGWRI-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16(11-17-7-9-18(15-28)10-8-17)13-27-14-20(25-26-27)6-4-2-3-5-19-12-23-21(22)24-19/h7-12,14-15H,2-6,13H2,1H3,(H3,22,23,24)/b16-11+.
What are the key properties of 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde?
4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde has a molecular weight of 378.48 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde is sourced from PubChem (CID 53359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).