1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol

C16H16F3N5O2S — CID 133347830

IUPAC1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol
SMILESOC(CC1COCCN1c1ccc2nnc(C(F)(F)F)n2n1)c1cccs1
InChIInChI=1S/C16H16F3N5O2S/c17-16(18,19)15-21-20-13-3-4-14(22-24(13)15)23-5-6-26-9-10(23)8-11(25)12-2-1-7-27-12/h1-4,7,10-11,25H,5-6,8-9H2
InChIKeyARGSGXPWWICCGC-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.53
Rot. Bonds4

About 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol

1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol (PubChem CID 133347830) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol.

Molecular Properties

Compound Name1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol
PubChem CID133347830
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol
SMILESOC(CC1COCCN1c1ccc2nnc(C(F)(F)F)n2n1)c1cccs1
InChIInChI=1S/C16H16F3N5O2S/c17-16(18,19)15-21-20-13-3-4-14(22-24(13)15)23-5-6-26-9-10(23)8-11(25)12-2-1-7-27-12/h1-4,7,10-11,25H,5-6,8-9H2
InChIKeyARGSGXPWWICCGC-UHFFFAOYSA-N
XLogP2.53
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol?
The IUPAC name of 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol (CID 133347830) is 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol.
What is the SMILES notation for 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol?
The canonical SMILES for 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol is OC(CC1COCCN1c1ccc2nnc(C(F)(F)F)n2n1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol?
The InChIKey is ARGSGXPWWICCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S/c17-16(18,19)15-21-20-13-3-4-14(22-24(13)15)23-5-6-26-9-10(23)8-11(25)12-2-1-7-27-12/h1-4,7,10-11,25H,5-6,8-9H2.
What are the key properties of 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol?
1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol has a molecular weight of 399.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholin-3-yl]ethanol is sourced from PubChem (CID 133347830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).