3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol

C18H14F3N5O2S — CID 142621247

IUPAC3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(-n2cc(C(O)c3c(C4CC4)sc4cncn34)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N5O2S/c19-18(20,21)10-3-11(5-12(27)4-10)26-7-13(23-24-26)16(28)15-17(9-1-2-9)29-14-6-22-8-25(14)15/h3-9,16,27-28H,1-2H2
InChIKeyGTWXZVPIGYBRAE-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.66
Rot. Bonds4

About 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol

3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 142621247) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID142621247
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(-n2cc(C(O)c3c(C4CC4)sc4cncn34)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N5O2S/c19-18(20,21)10-3-11(5-12(27)4-10)26-7-13(23-24-26)16(28)15-17(9-1-2-9)29-14-6-22-8-25(14)15/h3-9,16,27-28H,1-2H2
InChIKeyGTWXZVPIGYBRAE-UHFFFAOYSA-N
XLogP3.66
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol (CID 142621247) is 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(-n2cc(C(O)c3c(C4CC4)sc4cncn34)nn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is GTWXZVPIGYBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c19-18(20,21)10-3-11(5-12(27)4-10)26-7-13(23-24-26)16(28)15-17(9-1-2-9)29-14-6-22-8-25(14)15/h3-9,16,27-28H,1-2H2.
What are the key properties of 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol?
3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 421.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 142621247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).