5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole

C27H23FN4O — CID 58415327

IUPAC5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole
SMILESFc1cc(CN2CC(C3=NCN=N3)C2)ccc1-c1cc2cc(Cc3ccccc3)ccc2o1
InChIInChI=1S/C27H23FN4O/c28-24-12-20(14-32-15-22(16-32)27-29-17-30-31-27)6-8-23(24)26-13-21-11-19(7-9-25(21)33-26)10-18-4-2-1-3-5-18/h1-9,11-13,22H,10,14-17H2
InChIKeyKHEXKAZTBPENLN-UHFFFAOYSA-N
MW438.51 g/mol
LogP6.08
Rot. Bonds6

About 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole

5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole (PubChem CID 58415327) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole
PubChem CID58415327
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole
SMILESFc1cc(CN2CC(C3=NCN=N3)C2)ccc1-c1cc2cc(Cc3ccccc3)ccc2o1
InChIInChI=1S/C27H23FN4O/c28-24-12-20(14-32-15-22(16-32)27-29-17-30-31-27)6-8-23(24)26-13-21-11-19(7-9-25(21)33-26)10-18-4-2-1-3-5-18/h1-9,11-13,22H,10,14-17H2
InChIKeyKHEXKAZTBPENLN-UHFFFAOYSA-N
XLogP6.08
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole?
The IUPAC name of 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole (CID 58415327) is 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole.
What is the SMILES notation for 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole?
The canonical SMILES for 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole is Fc1cc(CN2CC(C3=NCN=N3)C2)ccc1-c1cc2cc(Cc3ccccc3)ccc2o1.
What is the InChIKey of 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole?
The InChIKey is KHEXKAZTBPENLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c28-24-12-20(14-32-15-22(16-32)27-29-17-30-31-27)6-8-23(24)26-13-21-11-19(7-9-25(21)33-26)10-18-4-2-1-3-5-18/h1-9,11-13,22H,10,14-17H2.
What are the key properties of 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole?
5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole has a molecular weight of 438.51 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole is sourced from PubChem (CID 58415327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).