[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

C13H14FN3O3 — CID 21281912

IUPAC[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(Cn2cncn2)(c2ccc(F)cc2)O1
InChIInChI=1S/C13H14FN3O3/c14-11-3-1-10(2-4-11)13(7-17-9-15-8-16-17)19-6-12(5-18)20-13/h1-4,8-9,12,18H,5-7H2
InChIKeyYVKYEFZRMKELJL-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.68
Rot. Bonds4

About [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 21281912) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
PubChem CID21281912
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(Cn2cncn2)(c2ccc(F)cc2)O1
InChIInChI=1S/C13H14FN3O3/c14-11-3-1-10(2-4-11)13(7-17-9-15-8-16-17)19-6-12(5-18)20-13/h1-4,8-9,12,18H,5-7H2
InChIKeyYVKYEFZRMKELJL-UHFFFAOYSA-N
XLogP0.68
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[2-(4-bromophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3804769
[2-(1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 70500334
1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 129132218
4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 87731666
[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 18605079
[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 11971792
1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123422774
1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one
CID 70437946
1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,2,4-triazole
CID 23274489
1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460916

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol (CID 21281912) is [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol is OCC1COC(Cn2cncn2)(c2ccc(F)cc2)O1.
What is the InChIKey of [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is YVKYEFZRMKELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-11-3-1-10(2-4-11)13(7-17-9-15-8-16-17)19-6-12(5-18)20-13/h1-4,8-9,12,18H,5-7H2.
What are the key properties of [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 279.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 21281912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).