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

C10H12F3N5O — CID 115520580

IUPAC5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H12F3N5O/c1-6-15-7(14-4-2-3-10(11,12)13)5-8-16-17-9(19)18(6)8/h5,14H,2-4H2,1H3,(H,17,19)
InChIKeyFRSGYQIUAWFEFA-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.48
Rot. Bonds4

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

5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 115520580) has the molecular formula C10H12F3N5O and a molecular weight of 275.23 g/mol. Its IUPAC name is 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID115520580
Molecular FormulaC10H12F3N5O
Molecular Weight275.23 g/mol
Exact Mass275.10
IUPAC Name5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H12F3N5O/c1-6-15-7(14-4-2-3-10(11,12)13)5-8-16-17-9(19)18(6)8/h5,14H,2-4H2,1H3,(H,17,19)
InChIKeyFRSGYQIUAWFEFA-UHFFFAOYSA-N
XLogP1.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 115520580) is 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCCC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FRSGYQIUAWFEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O/c1-6-15-7(14-4-2-3-10(11,12)13)5-8-16-17-9(19)18(6)8/h5,14H,2-4H2,1H3,(H,17,19).
What are the key properties of 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 275.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 115520580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).