3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C35H30F3N11O3 — CID 159148670

IUPAC3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C21H17F3N6O.C14H13N5O2/c1-13-19(29(2)12-25-13)18-11-30(28-27-18)17-8-3-5-14(9-17)20(31)26-16-7-4-6-15(10-16)21(22,23)24;1-9-13(18(2)8-15-9)12-7-19(17-16-12)11-5-3-4-10(6-11)14(20)21/h3-12H,1-2H3,(H,26,31);3-8H,1-2H3,(H,20,21)
InChIKeyKIZQBKZVURMEQJ-UHFFFAOYSA-N
MW709.69 g/mol
LogP5.92
Rot. Bonds7

About 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159148670) has the molecular formula C35H30F3N11O3 and a molecular weight of 709.69 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID159148670
Molecular FormulaC35H30F3N11O3
Molecular Weight709.69 g/mol
Exact Mass709.25
IUPAC Name3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C21H17F3N6O.C14H13N5O2/c1-13-19(29(2)12-25-13)18-11-30(28-27-18)17-8-3-5-14(9-17)20(31)26-16-7-4-6-15(10-16)21(22,23)24;1-9-13(18(2)8-15-9)12-7-19(17-16-12)11-5-3-4-10(6-11)14(20)21/h3-12H,1-2H3,(H,26,31);3-8H,1-2H3,(H,20,21)
InChIKeyKIZQBKZVURMEQJ-UHFFFAOYSA-N
XLogP5.92
TPSA163.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

Methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
CID 146293959
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293969
p38|A MAPK/CK1|A inhibitor-1
CID 76332540
3-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate;2-hydroxyethyl(trimethyl)azanium
CID 76336158
2-hydroxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710484
3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 117075936
3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 117075938
N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
CID 117075981
1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
CID 66675336
2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 69274196
benzoic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214531
4-[[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid
CID 118324508

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 159148670) is 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)O)c2)nn1.
What is the InChIKey of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KIZQBKZVURMEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O.C14H13N5O2/c1-13-19(29(2)12-25-13)18-11-30(28-27-18)17-8-3-5-14(9-17)20(31)26-16-7-4-6-15(10-16)21(22,23)24;1-9-13(18(2)8-15-9)12-7-19(17-16-12)11-5-3-4-10(6-11)14(20)21/h3-12H,1-2H3,(H,26,31);3-8H,1-2H3,(H,20,21).
What are the key properties of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 709.69 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159148670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).