N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N6O4 — CID 166278311

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3cn(CCO)nn3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c1-11-12(2)22(10-17-11)14-5-3-13(4-6-14)18-16(24)15-9-21(7-8-23)20-19-15;3-2(4,5)1(6)7/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyPVIRLEKBVTUYDG-UHFFFAOYSA-N
MW440.38 g/mol
LogP1.96
Rot. Bonds5

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166278311) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166278311
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3cn(CCO)nn3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c1-11-12(2)22(10-17-11)14-5-3-13(4-6-14)18-16(24)15-9-21(7-8-23)20-19-15;3-2(4,5)1(6)7/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyPVIRLEKBVTUYDG-UHFFFAOYSA-N
XLogP1.96
TPSA135.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]triazole-4-carboxamide
CID 166215914
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166326962
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,5-dimethylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166215437
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-fluoropyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327065
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166326972
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327067
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 166327061
1-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-6-oxopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166241183
5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 166299142
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
CID 167745317
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 166241383
3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166299122

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166278311) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(NC(=O)c3cn(CCO)nn3)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVIRLEKBVTUYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2.C2HF3O2/c1-11-12(2)22(10-17-11)14-5-3-13(4-6-14)18-16(24)15-9-21(7-8-23)20-19-15;3-2(4,5)1(6)7/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,24);(H,6,7).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166278311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).