(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one

C18H16F6N4O — CID 129295198

IUPAC(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one
SMILESO=C(/C=C/CCCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C18H16F6N4O/c19-12-9-14(21)13(20)8-11(12)4-2-1-3-5-16(29)27-6-7-28-15(10-27)25-26-17(28)18(22,23)24/h3,5,8-9H,1-2,4,6-7,10H2/b5-3+
InChIKeyICLBJRVPXAXDDL-HWKANZROSA-N
MW418.34 g/mol
LogP3.64
Rot. Bonds5

About (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one

(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one (PubChem CID 129295198) has the molecular formula C18H16F6N4O and a molecular weight of 418.34 g/mol. Its IUPAC name is (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one
PubChem CID129295198
Molecular FormulaC18H16F6N4O
Molecular Weight418.34 g/mol
Exact Mass418.12
IUPAC Name(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one
SMILESO=C(/C=C/CCCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C18H16F6N4O/c19-12-9-14(21)13(20)8-11(12)4-2-1-3-5-16(29)27-6-7-28-15(10-27)25-26-17(28)18(22,23)24/h3,5,8-9H,1-2,4,6-7,10H2/b5-3+
InChIKeyICLBJRVPXAXDDL-HWKANZROSA-N
XLogP3.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one?
The IUPAC name of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one (CID 129295198) is (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one?
The canonical SMILES for (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one is O=C(/C=C/CCCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one?
The InChIKey is ICLBJRVPXAXDDL-HWKANZROSA-N. The full InChI is InChI=1S/C18H16F6N4O/c19-12-9-14(21)13(20)8-11(12)4-2-1-3-5-16(29)27-6-7-28-15(10-27)25-26-17(28)18(22,23)24/h3,5,8-9H,1-2,4,6-7,10H2/b5-3+.
What are the key properties of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one?
(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one has a molecular weight of 418.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(2,4,5-trifluorophenyl)hex-2-en-1-one is sourced from PubChem (CID 129295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).