1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea

C22H16FN7O — CID 54596211

IUPAC1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cn[nH]n4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C22H16FN7O/c23-15-2-1-3-17(11-15)26-22(31)25-16-7-4-13(5-8-16)14-6-9-18-19(10-14)27-29-21(18)20-12-24-30-28-20/h1-12H,(H,27,29)(H,24,28,30)(H2,25,26,31)
InChIKeyQUZHMWAWQXWHQG-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.80
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea (PubChem CID 54596211) has the molecular formula C22H16FN7O and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea
PubChem CID54596211
Molecular FormulaC22H16FN7O
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cn[nH]n4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C22H16FN7O/c23-15-2-1-3-17(11-15)26-22(31)25-16-7-4-13(5-8-16)14-6-9-18-19(10-14)27-29-21(18)20-12-24-30-28-20/h1-12H,(H,27,29)(H,24,28,30)(H2,25,26,31)
InChIKeyQUZHMWAWQXWHQG-UHFFFAOYSA-N
XLogP4.80
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea (CID 54596211) is 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea is O=C(Nc1ccc(-c2ccc3c(-c4cn[nH]n4)n[nH]c3c2)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The InChIKey is QUZHMWAWQXWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O/c23-15-2-1-3-17(11-15)26-22(31)25-16-7-4-13(5-8-16)14-6-9-18-19(10-14)27-29-21(18)20-12-24-30-28-20/h1-12H,(H,27,29)(H,24,28,30)(H2,25,26,31).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea has a molecular weight of 413.42 g/mol, XLogP of 4.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1H-indazol-6-yl]phenyl]urea is sourced from PubChem (CID 54596211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).