3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

C20H15F3N6O2 — CID 146294020

IUPAC3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1
InChIInChI=1S/C20H15F3N6O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)15-6-2-4-13(8-15)19(30)25-14-5-3-7-16(9-14)31-20(21,22)23/h2-12H,1H3,(H,25,30)
InChIKeyUMMRSRGYFUEAOD-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146294020) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146294020
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1
InChIInChI=1S/C20H15F3N6O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)15-6-2-4-13(8-15)19(30)25-14-5-3-7-16(9-14)31-20(21,22)23/h2-12H,1H3,(H,25,30)
InChIKeyUMMRSRGYFUEAOD-UHFFFAOYSA-N
XLogP3.82
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146294020) is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1.
What is the InChIKey of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is UMMRSRGYFUEAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)15-6-2-4-13(8-15)19(30)25-14-5-3-7-16(9-14)31-20(21,22)23/h2-12H,1H3,(H,25,30).
What are the key properties of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 428.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146294020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).