2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol

C17H18F3N5O2S — CID 133347828

IUPAC2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESCc1cc(N2CCOCC2CC(O)c2cccs2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C17H18F3N5O2S/c1-10-7-14(25-16(21-10)22-15(23-25)17(18,19)20)24-4-5-27-9-11(24)8-12(26)13-3-2-6-28-13/h2-3,6-7,11-12,26H,4-5,8-9H2,1H3
InChIKeyBPPRBFBHBJCCLK-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.84
Rot. Bonds4

About 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol

2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol (PubChem CID 133347828) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol
PubChem CID133347828
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESCc1cc(N2CCOCC2CC(O)c2cccs2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C17H18F3N5O2S/c1-10-7-14(25-16(21-10)22-15(23-25)17(18,19)20)24-4-5-27-9-11(24)8-12(26)13-3-2-6-28-13/h2-3,6-7,11-12,26H,4-5,8-9H2,1H3
InChIKeyBPPRBFBHBJCCLK-UHFFFAOYSA-N
XLogP2.84
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol (CID 133347828) is 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol is Cc1cc(N2CCOCC2CC(O)c2cccs2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol?
The InChIKey is BPPRBFBHBJCCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-10-7-14(25-16(21-10)22-15(23-25)17(18,19)20)24-4-5-27-9-11(24)8-12(26)13-3-2-6-28-13/h2-3,6-7,11-12,26H,4-5,8-9H2,1H3.
What are the key properties of 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol?
2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol has a molecular weight of 413.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-3-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 133347828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).