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

C9H9F4N5O — CID 106293846

IUPAC5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)(F)C(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H9F4N5O/c1-4-15-5(14-3-9(12,13)7(10)11)2-6-16-17-8(19)18(4)6/h2,7,14H,3H2,1H3,(H,17,19)
InChIKeyGZAQNBGGKDTWSF-UHFFFAOYSA-N
MW279.20 g/mol
LogP1.04
Rot. Bonds4

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

5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106293846) has the molecular formula C9H9F4N5O and a molecular weight of 279.20 g/mol. Its IUPAC name is 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106293846
Molecular FormulaC9H9F4N5O
Molecular Weight279.20 g/mol
Exact Mass279.07
IUPAC Name5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)(F)C(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H9F4N5O/c1-4-15-5(14-3-9(12,13)7(10)11)2-6-16-17-8(19)18(4)6/h2,7,14H,3H2,1H3,(H,17,19)
InChIKeyGZAQNBGGKDTWSF-UHFFFAOYSA-N
XLogP1.04
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106293846) is 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(F)(F)C(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GZAQNBGGKDTWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N5O/c1-4-15-5(14-3-9(12,13)7(10)11)2-6-16-17-8(19)18(4)6/h2,7,14H,3H2,1H3,(H,17,19).
What are the key properties of 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 279.20 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106293846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).