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

C9H10F3N5O — CID 66282004

IUPAC5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H10F3N5O/c1-5-14-6(13-3-2-9(10,11)12)4-7-15-16-8(18)17(5)7/h4,13H,2-3H2,1H3,(H,16,18)
InChIKeyYCUNESXAUCKKPO-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.09
Rot. Bonds3

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

5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282004) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282004
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H10F3N5O/c1-5-14-6(13-3-2-9(10,11)12)4-7-15-16-8(18)17(5)7/h4,13H,2-3H2,1H3,(H,16,18)
InChIKeyYCUNESXAUCKKPO-UHFFFAOYSA-N
XLogP1.09
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282004) is 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YCUNESXAUCKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c1-5-14-6(13-3-2-9(10,11)12)4-7-15-16-8(18)17(5)7/h4,13H,2-3H2,1H3,(H,16,18).
What are the key properties of 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 261.21 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).