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

C19H12F8N4O2 — CID 11167536

IUPAC3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H12F8N4O2/c20-11-4-5-13(33-8-17(21,22)18(23,24)19(25,26)27)12(7-11)9-2-1-3-10(6-9)15-29-16(14(28)32)31-30-15/h1-7H,8H2,(H2,28,32)(H,29,30,31)
InChIKeyXGVXQPWZGBWBNY-UHFFFAOYSA-N
MW480.32 g/mol
LogP4.59
Rot. Bonds7

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

3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 11167536) has the molecular formula C19H12F8N4O2 and a molecular weight of 480.32 g/mol. Its IUPAC name is 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID11167536
Molecular FormulaC19H12F8N4O2
Molecular Weight480.32 g/mol
Exact Mass480.08
IUPAC Name3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H12F8N4O2/c20-11-4-5-13(33-8-17(21,22)18(23,24)19(25,26)27)12(7-11)9-2-1-3-10(6-9)15-29-16(14(28)32)31-30-15/h1-7H,8H2,(H2,28,32)(H,29,30,31)
InChIKeyXGVXQPWZGBWBNY-UHFFFAOYSA-N
XLogP4.59
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 11167536) is 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XGVXQPWZGBWBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8N4O2/c20-11-4-5-13(33-8-17(21,22)18(23,24)19(25,26)27)12(7-11)9-2-1-3-10(6-9)15-29-16(14(28)32)31-30-15/h1-7H,8H2,(H2,28,32)(H,29,30,31).
What are the key properties of 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 480.32 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 11167536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).