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

C10H12F3N5O2 — CID 66283561

IUPAC5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCOCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H12F3N5O2/c1-6-15-7(4-8-16-17-9(19)18(6)8)14-2-3-20-5-10(11,12)13/h4,14H,2-3,5H2,1H3,(H,17,19)
InChIKeyISCSWMHXTCSEJG-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.72
Rot. Bonds5

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

5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283561) has the molecular formula C10H12F3N5O2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283561
Molecular FormulaC10H12F3N5O2
Molecular Weight291.23 g/mol
Exact Mass291.09
IUPAC Name5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCOCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H12F3N5O2/c1-6-15-7(4-8-16-17-9(19)18(6)8)14-2-3-20-5-10(11,12)13/h4,14H,2-3,5H2,1H3,(H,17,19)
InChIKeyISCSWMHXTCSEJG-UHFFFAOYSA-N
XLogP0.72
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283561) is 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCOCC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ISCSWMHXTCSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2/c1-6-15-7(4-8-16-17-9(19)18(6)8)14-2-3-20-5-10(11,12)13/h4,14H,2-3,5H2,1H3,(H,17,19).
What are the key properties of 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 291.23 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).