3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide

C21H13F3N4O — CID 174514938

IUPAC3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cc(F)c(F)c(-c3ccccc3)c2-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C21H13F3N4O/c22-13-8-4-7-12(9-13)16-14(20-26-21(19(25)29)28-27-20)10-15(23)18(24)17(16)11-5-2-1-3-6-11/h1-10H,(H2,25,29)(H,26,27,28)
InChIKeyWEEYOYZMNPFODD-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.32
Rot. Bonds4

About 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide

3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 174514938) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID174514938
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cc(F)c(F)c(-c3ccccc3)c2-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C21H13F3N4O/c22-13-8-4-7-12(9-13)16-14(20-26-21(19(25)29)28-27-20)10-15(23)18(24)17(16)11-5-2-1-3-6-11/h1-10H,(H2,25,29)(H,26,27,28)
InChIKeyWEEYOYZMNPFODD-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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide (CID 174514938) is 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2cc(F)c(F)c(-c3ccccc3)c2-c2cccc(F)c2)n[nH]1.
What is the InChIKey of 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WEEYOYZMNPFODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-13-8-4-7-12(9-13)16-14(20-26-21(19(25)29)28-27-20)10-15(23)18(24)17(16)11-5-2-1-3-6-11/h1-10H,(H2,25,29)(H,26,27,28).
What are the key properties of 3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-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-[4,5-difluoro-2-(3-fluorophenyl)-3-phenylphenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 174514938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).