5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H14F3N5 — CID 69312120

IUPAC5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1CCCCC(F)=C(F)F
InChIInChI=1S/C12H14F3N5/c1-7-8(4-2-3-5-9(13)10(14)15)11(16)20-12(19-7)17-6-18-20/h6H,2-5,16H2,1H3
InChIKeyJWBBBIFUENSWJL-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.81
Rot. Bonds5

About 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 69312120) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID69312120
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1CCCCC(F)=C(F)F
InChIInChI=1S/C12H14F3N5/c1-7-8(4-2-3-5-9(13)10(14)15)11(16)20-12(19-7)17-6-18-20/h6H,2-5,16H2,1H3
InChIKeyJWBBBIFUENSWJL-UHFFFAOYSA-N
XLogP2.81
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.81
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-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 69312120) is 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(N)c1CCCCC(F)=C(F)F.
What is the InChIKey of 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JWBBBIFUENSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-7-8(4-2-3-5-9(13)10(14)15)11(16)20-12(19-7)17-6-18-20/h6H,2-5,16H2,1H3.
What are the key properties of 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 285.27 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(5,6,6-trifluorohex-5-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 69312120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).