[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol

C16H18F3N3O3 — CID 134140569

IUPAC[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)OCC(Cn2cc(C(O)c3ccc(C(F)(F)F)cc3)nn2)O1
InChIInChI=1S/C16H18F3N3O3/c1-15(2)24-9-12(25-15)7-22-8-13(20-21-22)14(23)10-3-5-11(6-4-10)16(17,18)19/h3-6,8,12,14,23H,7,9H2,1-2H3
InChIKeyCQDIITHCXYUYOT-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.53
Rot. Bonds4

About [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol

[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 134140569) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID134140569
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)OCC(Cn2cc(C(O)c3ccc(C(F)(F)F)cc3)nn2)O1
InChIInChI=1S/C16H18F3N3O3/c1-15(2)24-9-12(25-15)7-22-8-13(20-21-22)14(23)10-3-5-11(6-4-10)16(17,18)19/h3-6,8,12,14,23H,7,9H2,1-2H3
InChIKeyCQDIITHCXYUYOT-UHFFFAOYSA-N
XLogP2.53
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
CID 16758579
(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
CID 6636335
(1-Benzyltriazol-4-yl)-(4-methylphenyl)methanol
CID 134133928
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-naphthalen-2-ylmethanol
CID 134138700
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 134143583
[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol
CID 134145237
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-(4-methylphenyl)methanol
CID 134151862
(1-Benzyltriazol-4-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134153294
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 134155360
(1-(4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)methanol
CID 86643563
Bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol
CID 89315912
(4-Fluorophenyl)(1-methyl-1H-1,2,3-triazol-4-yl)methanol
CID 124180140

Frequently Asked Questions

What is the IUPAC name of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 134140569) is [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol is CC1(C)OCC(Cn2cc(C(O)c3ccc(C(F)(F)F)cc3)nn2)O1.
What is the InChIKey of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is CQDIITHCXYUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-15(2)24-9-12(25-15)7-22-8-13(20-21-22)14(23)10-3-5-11(6-4-10)16(17,18)19/h3-6,8,12,14,23H,7,9H2,1-2H3.
What are the key properties of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 357.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 134140569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).