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

C21H13F3N4O — CID 11463529

IUPAC3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(-c3ccccc3-c3ccc(F)c(F)c3F)c2)n[nH]1
InChIInChI=1S/C21H13F3N4O/c22-16-9-8-15(17(23)18(16)24)14-7-2-1-6-13(14)11-4-3-5-12(10-11)20-26-21(19(25)29)28-27-20/h1-10H,(H2,25,29)(H,26,27,28)
InChIKeyGFSPFUOSYASKRU-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.32
Rot. Bonds4

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

3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 11463529) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID11463529
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(-c3ccccc3-c3ccc(F)c(F)c3F)c2)n[nH]1
InChIInChI=1S/C21H13F3N4O/c22-16-9-8-15(17(23)18(16)24)14-7-2-1-6-13(14)11-4-3-5-12(10-11)20-26-21(19(25)29)28-27-20/h1-10H,(H2,25,29)(H,26,27,28)
InChIKeyGFSPFUOSYASKRU-UHFFFAOYSA-N
XLogP4.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 11463529) is 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2cccc(-c3ccccc3-c3ccc(F)c(F)c3F)c2)n[nH]1.
What is the InChIKey of 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GFSPFUOSYASKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-16-9-8-15(17(23)18(16)24)14-7-2-1-6-13(14)11-4-3-5-12(10-11)20-26-21(19(25)29)28-27-20/h1-10H,(H2,25,29)(H,26,27,28).
What are the key properties of 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 394.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 11463529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).