1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride

C15H25ClN6O — CID 169425637

IUPAC1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
SMILESCCCCCC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C15H24N6O.ClH/c1-2-3-4-8-14(22)11-21-10-13(19-20-21)7-5-6-12-9-17-15(16)18-12;/h9-10H,2-8,11H2,1H3,(H3,16,17,18);1H
InChIKeyWOXGIHWETFFZTC-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.33
Rot. Bonds10

About 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride (PubChem CID 169425637) has the molecular formula C15H25ClN6O and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
PubChem CID169425637
Molecular FormulaC15H25ClN6O
Molecular Weight340.86 g/mol
Exact Mass340.18
IUPAC Name1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
SMILESCCCCCC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C15H24N6O.ClH/c1-2-3-4-8-14(22)11-21-10-13(19-20-21)7-5-6-12-9-17-15(16)18-12;/h9-10H,2-8,11H2,1H3,(H3,16,17,18);1H
InChIKeyWOXGIHWETFFZTC-UHFFFAOYSA-N
XLogP2.33
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
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-propan-2-ylacetamide
CID 52946860
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
CID 116599685
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244
5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride
CID 53359797
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 52942112
4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde
CID 53359660
5-[5-[1-[(E)-3-[4-(aminomethyl)phenyl]-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine
CID 53359804
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one
CID 58264428
5-heptadecyl-1H-imidazol-2-amine
CID 25178085

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride?
The IUPAC name of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride (CID 169425637) is 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride?
The canonical SMILES for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride is CCCCCC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl.
What is the InChIKey of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride?
The InChIKey is WOXGIHWETFFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O.ClH/c1-2-3-4-8-14(22)11-21-10-13(19-20-21)7-5-6-12-9-17-15(16)18-12;/h9-10H,2-8,11H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride?
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride is sourced from PubChem (CID 169425637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).