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

C15H16F3N3O2 — CID 134155360

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCC1(C)OCC(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)O1
InChIInChI=1S/C15H16F3N3O2/c1-14(2)22-9-12(23-14)7-21-8-13(19-20-21)10-3-5-11(6-4-10)15(16,17)18/h3-6,8,12H,7,9H2,1-2H3
InChIKeyVVHXOYHXJBANHD-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.12
Rot. Bonds3

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

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 134155360) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
PubChem CID134155360
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCC1(C)OCC(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)O1
InChIInChI=1S/C15H16F3N3O2/c1-14(2)22-9-12(23-14)7-21-8-13(19-20-21)10-3-5-11(6-4-10)15(16,17)18/h3-6,8,12H,7,9H2,1-2H3
InChIKeyVVHXOYHXJBANHD-UHFFFAOYSA-N
XLogP3.12
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole (CID 134155360) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole is CC1(C)OCC(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is VVHXOYHXJBANHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(2)22-9-12(23-14)7-21-8-13(19-20-21)10-3-5-11(6-4-10)15(16,17)18/h3-6,8,12H,7,9H2,1-2H3.
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 327.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 134155360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).