5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C8H8F3N5O — CID 94674768

IUPAC5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(C)c1nc(C(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C8H8F3N5O/c1-15(2)6-12-4(8(9,10)11)3-5-13-14-7(17)16(5)6/h3H,1-2H3,(H,14,17)
InChIKeyMGNUWSKDQSGLBL-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.50
Rot. Bonds1

About 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674768) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674768
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(C)c1nc(C(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C8H8F3N5O/c1-15(2)6-12-4(8(9,10)11)3-5-13-14-7(17)16(5)6/h3H,1-2H3,(H,14,17)
InChIKeyMGNUWSKDQSGLBL-UHFFFAOYSA-N
XLogP0.50
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674768) is 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CN(C)c1nc(C(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MGNUWSKDQSGLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c1-15(2)6-12-4(8(9,10)11)3-5-13-14-7(17)16(5)6/h3H,1-2H3,(H,14,17).
What are the key properties of 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 247.18 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).