2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol

C12H16F3N5O2 — CID 166350012

IUPAC2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol
SMILESCC(CO)(CO)Cn1cc(-c2ccn(CC(F)(F)F)n2)nn1
InChIInChI=1S/C12H16F3N5O2/c1-11(7-21,8-22)5-20-4-10(16-18-20)9-2-3-19(17-9)6-12(13,14)15/h2-4,21-22H,5-8H2,1H3
InChIKeyLESFNYDBKOKCIG-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.69
Rot. Bonds6

About 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol

2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol (PubChem CID 166350012) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol
PubChem CID166350012
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol
SMILESCC(CO)(CO)Cn1cc(-c2ccn(CC(F)(F)F)n2)nn1
InChIInChI=1S/C12H16F3N5O2/c1-11(7-21,8-22)5-20-4-10(16-18-20)9-2-3-19(17-9)6-12(13,14)15/h2-4,21-22H,5-8H2,1H3
InChIKeyLESFNYDBKOKCIG-UHFFFAOYSA-N
XLogP0.69
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol (CID 166350012) is 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol is CC(CO)(CO)Cn1cc(-c2ccn(CC(F)(F)F)n2)nn1.
What is the InChIKey of 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol?
The InChIKey is LESFNYDBKOKCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-11(7-21,8-22)5-20-4-10(16-18-20)9-2-3-19(17-9)6-12(13,14)15/h2-4,21-22H,5-8H2,1H3.
What are the key properties of 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol?
2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol has a molecular weight of 319.29 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]triazol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 166350012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).