2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol

C15H19FN4O — CID 167893801

IUPAC2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESCc1nc(C)n(C2CN(CC(O)c3cccc(F)c3)C2)n1
InChIInChI=1S/C15H19FN4O/c1-10-17-11(2)20(18-10)14-7-19(8-14)9-15(21)12-4-3-5-13(16)6-12/h3-6,14-15,21H,7-9H2,1-2H3
InChIKeyZDKHISHWOQOERJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.62
Rot. Bonds4

About 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol

2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 167893801) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol
PubChem CID167893801
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESCc1nc(C)n(C2CN(CC(O)c3cccc(F)c3)C2)n1
InChIInChI=1S/C15H19FN4O/c1-10-17-11(2)20(18-10)14-7-19(8-14)9-15(21)12-4-3-5-13(16)6-12/h3-6,14-15,21H,7-9H2,1-2H3
InChIKeyZDKHISHWOQOERJ-UHFFFAOYSA-N
XLogP1.62
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-phenylethanol
CID 154761276
(1R)-1-(4-chlorophenyl)-2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]ethanol
CID 167866383
(1R)-1-(3-fluorophenyl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanol
CID 95751068
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
CID 166329799
(1S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 100846119
(1S)-2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 95311967
2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol
CID 56802599
(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
CID 95582295
4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 124733003
(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
CID 94380549
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
3-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 55156133

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol (CID 167893801) is 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol is Cc1nc(C)n(C2CN(CC(O)c3cccc(F)c3)C2)n1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is ZDKHISHWOQOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-10-17-11(2)20(18-10)14-7-19(8-14)9-15(21)12-4-3-5-13(16)6-12/h3-6,14-15,21H,7-9H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol?
2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 290.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 167893801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).