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

C33H26F3N11O3 — CID 160790308

IUPAC3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.Cn1cncc1-c1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C20H15F3N6O.C13H11N5O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23;1-17-8-14-6-12(17)11-7-18(16-15-11)10-4-2-3-9(5-10)13(19)20/h2-12H,1H3,(H,25,30);2-8H,1H3,(H,19,20)
InChIKeySBTALXQEAUTURW-UHFFFAOYSA-N
MW681.64 g/mol
LogP5.30
Rot. Bonds7

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

3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 160790308) has the molecular formula C33H26F3N11O3 and a molecular weight of 681.64 g/mol. Its IUPAC name is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID160790308
Molecular FormulaC33H26F3N11O3
Molecular Weight681.64 g/mol
Exact Mass681.22
IUPAC Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.Cn1cncc1-c1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C20H15F3N6O.C13H11N5O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23;1-17-8-14-6-12(17)11-7-18(16-15-11)10-4-2-3-9(5-10)13(19)20/h2-12H,1H3,(H,25,30);2-8H,1H3,(H,19,20)
InChIKeySBTALXQEAUTURW-UHFFFAOYSA-N
XLogP5.30
TPSA163.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 55.30
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-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 160790308) is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.Cn1cncc1-c1cn(-c2cccc(C(=O)O)c2)nn1.
What is the InChIKey of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SBTALXQEAUTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O.C13H11N5O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23;1-17-8-14-6-12(17)11-7-18(16-15-11)10-4-2-3-9(5-10)13(19)20/h2-12H,1H3,(H,25,30);2-8H,1H3,(H,19,20).
What are the key properties of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 681.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 160790308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).