3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane

C23H20F2N4O — CID 143049138

IUPAC3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane
SMILESCC.NC(=O)c1nc(-c2cccc(-c3ccccc3-c3cc(F)cc(F)c3)c2)n[nH]1
InChIInChI=1S/C21H14F2N4O.C2H6/c22-15-9-14(10-16(23)11-15)18-7-2-1-6-17(18)12-4-3-5-13(8-12)20-25-21(19(24)28)27-26-20;1-2/h1-11H,(H2,24,28)(H,25,26,27);1-2H3
InChIKeyPJYCCYBGIKYZMU-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.21
Rot. Bonds4

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

3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane (PubChem CID 143049138) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane.

Molecular Properties

Compound Name3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane
PubChem CID143049138
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane
SMILESCC.NC(=O)c1nc(-c2cccc(-c3ccccc3-c3cc(F)cc(F)c3)c2)n[nH]1
InChIInChI=1S/C21H14F2N4O.C2H6/c22-15-9-14(10-16(23)11-15)18-7-2-1-6-17(18)12-4-3-5-13(8-12)20-25-21(19(24)28)27-26-20;1-2/h1-11H,(H2,24,28)(H,25,26,27);1-2H3
InChIKeyPJYCCYBGIKYZMU-UHFFFAOYSA-N
XLogP5.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-[3-[2-(4-fluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 143049137
3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11463529
3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 143049125
3-[3-(5-fluoro-2-propoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11416515
3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide
CID 174514938
3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane
CID 159416478
3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11167536
3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276
3-(4-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 68802804
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 175704846

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane?
The IUPAC name of 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane (CID 143049138) is 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane.
What is the SMILES notation for 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane?
The canonical SMILES for 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane is CC.NC(=O)c1nc(-c2cccc(-c3ccccc3-c3cc(F)cc(F)c3)c2)n[nH]1.
What is the InChIKey of 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane?
The InChIKey is PJYCCYBGIKYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O.C2H6/c22-15-9-14(10-16(23)11-15)18-7-2-1-6-17(18)12-4-3-5-13(8-12)20-25-21(19(24)28)27-26-20;1-2/h1-11H,(H2,24,28)(H,25,26,27);1-2H3.
What are the key properties of 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane?
3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane has a molecular weight of 406.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane is sourced from PubChem (CID 143049138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).