N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride

C19H23Cl4N7O — CID 67064397

IUPACN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride
SMILESCl.Nc1ncc(CCCCCc2cn(CCNC(=O)c3c(Cl)cc(Cl)cc3Cl)nn2)[nH]1
InChIInChI=1S/C19H22Cl3N7O.ClH/c20-12-8-15(21)17(16(22)9-12)18(30)24-6-7-29-11-14(27-28-29)5-3-1-2-4-13-10-25-19(23)26-13;/h8-11H,1-7H2,(H,24,30)(H3,23,25,26);1H
InChIKeyLFLPIOWMHMZVTE-UHFFFAOYSA-N
MW507.25 g/mol
LogP4.35
Rot. Bonds10

About N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride (PubChem CID 67064397) has the molecular formula C19H23Cl4N7O and a molecular weight of 507.25 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride
PubChem CID67064397
Molecular FormulaC19H23Cl4N7O
Molecular Weight507.25 g/mol
Exact Mass505.07
IUPAC NameN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride
SMILESCl.Nc1ncc(CCCCCc2cn(CCNC(=O)c3c(Cl)cc(Cl)cc3Cl)nn2)[nH]1
InChIInChI=1S/C19H22Cl3N7O.ClH/c20-12-8-15(21)17(16(22)9-12)18(30)24-6-7-29-11-14(27-28-29)5-3-1-2-4-13-10-25-19(23)26-13;/h8-11H,1-7H2,(H,24,30)(H3,23,25,26);1H
InChIKeyLFLPIOWMHMZVTE-UHFFFAOYSA-N
XLogP4.35
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.25
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-hexylbenzamide
CID 57914347
N-(2-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)ethyl)-4-chlorobenzamide
CID 44406390
N-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propyl)-4-chlorobenzamide
CID 44406393
US10112937, Example 393
CID 118893959
N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
CID 71528801
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-chlorobenzamide;hydrochloride
CID 118711437
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride
CID 118711442
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
CID 52939192
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
CID 67064709
(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
CID 110117005
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4-dichlorobenzamide;hydrochloride
CID 118711456
2,4-dichloro-N-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)benzamide;hydrochloride
CID 137648589

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride (CID 67064397) is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride is Cl.Nc1ncc(CCCCCc2cn(CCNC(=O)c3c(Cl)cc(Cl)cc3Cl)nn2)[nH]1.
What is the InChIKey of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride?
The InChIKey is LFLPIOWMHMZVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3N7O.ClH/c20-12-8-15(21)17(16(22)9-12)18(30)24-6-7-29-11-14(27-28-29)5-3-1-2-4-13-10-25-19(23)26-13;/h8-11H,1-7H2,(H,24,30)(H3,23,25,26);1H.
What are the key properties of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride?
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride has a molecular weight of 507.25 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4,6-trichlorobenzamide;hydrochloride is sourced from PubChem (CID 67064397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).