N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C15H16F3N5O — CID 135139087

IUPACN-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C/C(=C\C=C(/C)C(C)Nc1ccnc2ncnn12)OC(F)(F)F
InChIInChI=1S/C15H16F3N5O/c1-4-12(24-15(16,17)18)6-5-10(2)11(3)22-13-7-8-19-14-20-9-21-23(13)14/h4-9,11,22H,1H2,2-3H3/b10-5+,12-6+
InChIKeyVIWVBYLOXGMBIK-NPPOFJFTSA-N
MW339.32 g/mol
LogP3.48
Rot. Bonds6

About N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 135139087) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID135139087
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC NameN-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C/C(=C\C=C(/C)C(C)Nc1ccnc2ncnn12)OC(F)(F)F
InChIInChI=1S/C15H16F3N5O/c1-4-12(24-15(16,17)18)6-5-10(2)11(3)22-13-7-8-19-14-20-9-21-23(13)14/h4-9,11,22H,1H2,2-3H3/b10-5+,12-6+
InChIKeyVIWVBYLOXGMBIK-NPPOFJFTSA-N
XLogP3.48
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 135139087) is N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=C/C(=C\C=C(/C)C(C)Nc1ccnc2ncnn12)OC(F)(F)F.
What is the InChIKey of N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VIWVBYLOXGMBIK-NPPOFJFTSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-4-12(24-15(16,17)18)6-5-10(2)11(3)22-13-7-8-19-14-20-9-21-23(13)14/h4-9,11,22H,1H2,2-3H3/b10-5+,12-6+.
What are the key properties of N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 339.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 135139087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).