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

C16H12Cl4N4O — CID 118711442

IUPACN-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)cc2)[nH]1
InChIInChI=1S/C16H11Cl3N4O.ClH/c17-9-5-11(18)14(12(19)6-9)15(24)22-10-3-1-8(2-4-10)13-7-21-16(20)23-13;/h1-7H,(H,22,24)(H3,20,21,23);1H
InChIKeyLRPFNIDOINILGE-UHFFFAOYSA-N
MW418.11 g/mol
LogP5.29
Rot. Bonds3

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

N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride (PubChem CID 118711442) has the molecular formula C16H12Cl4N4O and a molecular weight of 418.11 g/mol. Its IUPAC name is N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride
PubChem CID118711442
Molecular FormulaC16H12Cl4N4O
Molecular Weight418.11 g/mol
Exact Mass415.98
IUPAC NameN-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)cc2)[nH]1
InChIInChI=1S/C16H11Cl3N4O.ClH/c17-9-5-11(18)14(12(19)6-9)15(24)22-10-3-1-8(2-4-10)13-7-21-16(20)23-13;/h1-7H,(H,22,24)(H3,20,21,23);1H
InChIKeyLRPFNIDOINILGE-UHFFFAOYSA-N
XLogP5.29
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.11
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride?
The IUPAC name of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride (CID 118711442) is N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride?
The canonical SMILES for N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride is Cl.Nc1ncc(-c2ccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)cc2)[nH]1.
What is the InChIKey of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride?
The InChIKey is LRPFNIDOINILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4O.ClH/c17-9-5-11(18)14(12(19)6-9)15(24)22-10-3-1-8(2-4-10)13-7-21-16(20)23-13;/h1-7H,(H,22,24)(H3,20,21,23);1H.
What are the key properties of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride?
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride has a molecular weight of 418.11 g/mol, XLogP of 5.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,4,6-trichlorobenzamide;hydrochloride is sourced from PubChem (CID 118711442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).