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

C7H6F3N5O — CID 94674767

IUPAC5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCNc1nc(C(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C7H6F3N5O/c1-11-5-12-3(7(8,9)10)2-4-13-14-6(16)15(4)5/h2H,1H3,(H,11,12)(H,14,16)
InChIKeyVDOUJICNUYCZQG-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.48
Rot. Bonds1

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

5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674767) has the molecular formula C7H6F3N5O and a molecular weight of 233.15 g/mol. Its IUPAC name is 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674767
Molecular FormulaC7H6F3N5O
Molecular Weight233.15 g/mol
Exact Mass233.05
IUPAC Name5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCNc1nc(C(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C7H6F3N5O/c1-11-5-12-3(7(8,9)10)2-4-13-14-6(16)15(4)5/h2H,1H3,(H,11,12)(H,14,16)
InChIKeyVDOUJICNUYCZQG-UHFFFAOYSA-N
XLogP0.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674767) is 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CNc1nc(C(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VDOUJICNUYCZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5O/c1-11-5-12-3(7(8,9)10)2-4-13-14-6(16)15(4)5/h2H,1H3,(H,11,12)(H,14,16).
What are the key properties of 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 233.15 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).