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

C21H17F3N6O — CID 146293969

IUPAC3-[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
InChIInChI=1S/C21H17F3N6O/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/h3-12H,1-2H3,(H,26,31)
InChIKeyJJPFWAQKOGBNPW-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.25
Rot. Bonds4

About 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]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146293969) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 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]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146293969
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name3-[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
InChIInChI=1S/C21H17F3N6O/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/h3-12H,1-2H3,(H,26,31)
InChIKeyJJPFWAQKOGBNPW-UHFFFAOYSA-N
XLogP4.25
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146293969) is 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]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 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.
What is the InChIKey of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JJPFWAQKOGBNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/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/h3-12H,1-2H3,(H,26,31).
What are the key properties of 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]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 426.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146293969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).