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

C17H15F6N5O — CID 118103471

IUPAC(Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESCN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H15F6N5O/c1-24-10(4-9-5-12(19)13(20)7-11(9)18)6-15(29)27-2-3-28-14(8-27)25-26-16(28)17(21,22)23/h5-7,24H,2-4,8H2,1H3/b10-6-
InChIKeyZXVWLOPFAPMVSW-POHAHGRESA-N
MW419.33 g/mol
LogP2.40
Rot. Bonds4

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

(Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one (PubChem CID 118103471) has the molecular formula C17H15F6N5O and a molecular weight of 419.33 g/mol. Its IUPAC name is (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
PubChem CID118103471
Molecular FormulaC17H15F6N5O
Molecular Weight419.33 g/mol
Exact Mass419.12
IUPAC Name(Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESCN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H15F6N5O/c1-24-10(4-9-5-12(19)13(20)7-11(9)18)6-15(29)27-2-3-28-14(8-27)25-26-16(28)17(21,22)23/h5-7,24H,2-4,8H2,1H3/b10-6-
InChIKeyZXVWLOPFAPMVSW-POHAHGRESA-N
XLogP2.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one (CID 118103471) is (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one is CN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The InChIKey is ZXVWLOPFAPMVSW-POHAHGRESA-N. The full InChI is InChI=1S/C17H15F6N5O/c1-24-10(4-9-5-12(19)13(20)7-11(9)18)6-15(29)27-2-3-28-14(8-27)25-26-16(28)17(21,22)23/h5-7,24H,2-4,8H2,1H3/b10-6-.
What are the key properties of (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
(Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one has a molecular weight of 419.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one is sourced from PubChem (CID 118103471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).