1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol

C19H19F3N4OS — CID 139000723

IUPAC1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(C2CN(Cc3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)nn1
InChIInChI=1S/C19H19F3N4OS/c1-12(27)17-11-26(24-23-17)15-8-25(9-15)10-16-6-7-18(28-16)13-2-4-14(5-3-13)19(20,21)22/h2-7,11-12,15,27H,8-10H2,1H3
InChIKeyOLDVEXPHFOLKJJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.14
Rot. Bonds5

About 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol

1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol (PubChem CID 139000723) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol
PubChem CID139000723
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(C2CN(Cc3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)nn1
InChIInChI=1S/C19H19F3N4OS/c1-12(27)17-11-26(24-23-17)15-8-25(9-15)10-16-6-7-18(28-16)13-2-4-14(5-3-13)19(20,21)22/h2-7,11-12,15,27H,8-10H2,1H3
InChIKeyOLDVEXPHFOLKJJ-UHFFFAOYSA-N
XLogP4.14
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.14
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-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol (CID 139000723) is 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol is CC(O)c1cn(C2CN(Cc3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)nn1.
What is the InChIKey of 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
The InChIKey is OLDVEXPHFOLKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-12(27)17-11-26(24-23-17)15-8-25(9-15)10-16-6-7-18(28-16)13-2-4-14(5-3-13)19(20,21)22/h2-7,11-12,15,27H,8-10H2,1H3.
What are the key properties of 1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol?
1-[1-[1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol has a molecular weight of 408.45 g/mol, XLogP of 4.14, 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-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 139000723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).