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

C9H8F3N5O — CID 94674714

IUPAC5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(C(F)(F)F)nc(NC3CC3)n12
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)5-3-6-15-16-8(18)17(6)7(14-5)13-4-1-2-4/h3-4H,1-2H2,(H,13,14)(H,16,18)
InChIKeyUCMMQIYNFMWEDF-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.01
Rot. Bonds2

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

5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674714) has the molecular formula C9H8F3N5O and a molecular weight of 259.19 g/mol. Its IUPAC name is 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674714
Molecular FormulaC9H8F3N5O
Molecular Weight259.19 g/mol
Exact Mass259.07
IUPAC Name5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(C(F)(F)F)nc(NC3CC3)n12
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)5-3-6-15-16-8(18)17(6)7(14-5)13-4-1-2-4/h3-4H,1-2H2,(H,13,14)(H,16,18)
InChIKeyUCMMQIYNFMWEDF-UHFFFAOYSA-N
XLogP1.01
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674714) is 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(C(F)(F)F)nc(NC3CC3)n12.
What is the InChIKey of 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UCMMQIYNFMWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O/c10-9(11,12)5-3-6-15-16-8(18)17(6)7(14-5)13-4-1-2-4/h3-4H,1-2H2,(H,13,14)(H,16,18).
What are the key properties of 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 259.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).