5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C10H12F3N5 — CID 79040439

IUPAC5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCCC(F)(F)F)n2ncnc2n1
InChIInChI=1S/C10H12F3N5/c1-7-5-8(14-4-2-3-10(11,12)13)18-9(17-7)15-6-16-18/h5-6,14H,2-4H2,1H3
InChIKeyIJDOWHHMIIUTFJ-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.19
Rot. Bonds4

About 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 79040439) has the molecular formula C10H12F3N5 and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID79040439
Molecular FormulaC10H12F3N5
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC Name5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCCC(F)(F)F)n2ncnc2n1
InChIInChI=1S/C10H12F3N5/c1-7-5-8(14-4-2-3-10(11,12)13)18-9(17-7)15-6-16-18/h5-6,14H,2-4H2,1H3
InChIKeyIJDOWHHMIIUTFJ-UHFFFAOYSA-N
XLogP2.19
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 79040439) is 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NCCCC(F)(F)F)n2ncnc2n1.
What is the InChIKey of 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IJDOWHHMIIUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-7-5-8(14-4-2-3-10(11,12)13)18-9(17-7)15-6-16-18/h5-6,14H,2-4H2,1H3.
What are the key properties of 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 259.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 79040439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).