3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide

C22H15F3N4O2 — CID 11293168

IUPAC3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(-c3ccccc3-c3ccccc3OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)31-18-11-4-3-10-17(18)16-9-2-1-8-15(16)13-6-5-7-14(12-13)20-27-21(19(26)30)29-28-20/h1-12H,(H2,26,30)(H,27,28,29)
InChIKeyYEJZJSBSCTXMSD-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.80
Rot. Bonds5

About 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide

3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 11293168) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID11293168
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(-c3ccccc3-c3ccccc3OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)31-18-11-4-3-10-17(18)16-9-2-1-8-15(16)13-6-5-7-14(12-13)20-27-21(19(26)30)29-28-20/h1-12H,(H2,26,30)(H,27,28,29)
InChIKeyYEJZJSBSCTXMSD-UHFFFAOYSA-N
XLogP4.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 11293168) is 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2cccc(-c3ccccc3-c3ccccc3OC(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YEJZJSBSCTXMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c23-22(24,25)31-18-11-4-3-10-17(18)16-9-2-1-8-15(16)13-6-5-7-14(12-13)20-27-21(19(26)30)29-28-20/h1-12H,(H2,26,30)(H,27,28,29).
What are the key properties of 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 424.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 11293168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).