1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol

C18H19BrN4O2 — CID 154806372

IUPAC1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(C2CN(Cc3ccc(-c4ccc(Br)cc4)o3)C2)nn1
InChIInChI=1S/C18H19BrN4O2/c1-12(24)17-11-23(21-20-17)15-8-22(9-15)10-16-6-7-18(25-16)13-2-4-14(19)5-3-13/h2-7,11-12,15,24H,8-10H2,1H3
InChIKeyYEYXJHMKWDDJDL-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.41
Rot. Bonds5

About 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol

1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol (PubChem CID 154806372) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol
PubChem CID154806372
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Name1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(C2CN(Cc3ccc(-c4ccc(Br)cc4)o3)C2)nn1
InChIInChI=1S/C18H19BrN4O2/c1-12(24)17-11-23(21-20-17)15-8-22(9-15)10-16-6-7-18(25-16)13-2-4-14(19)5-3-13/h2-7,11-12,15,24H,8-10H2,1H3
InChIKeyYEYXJHMKWDDJDL-UHFFFAOYSA-N
XLogP3.41
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol (CID 154806372) is 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol is CC(O)c1cn(C2CN(Cc3ccc(-c4ccc(Br)cc4)o3)C2)nn1.
What is the InChIKey of 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
The InChIKey is YEYXJHMKWDDJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-12(24)17-11-23(21-20-17)15-8-22(9-15)10-16-6-7-18(25-16)13-2-4-14(19)5-3-13/h2-7,11-12,15,24H,8-10H2,1H3.
What are the key properties of 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol has a molecular weight of 403.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 154806372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).