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

C16H13F6N5O — CID 129060426

IUPAC(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C16H13F6N5O/c17-9-3-8(14(19)11(18)5-9)4-10(23)6-13(28)26-1-2-27-12(7-26)24-25-15(27)16(20,21)22/h3,5-6H,1-2,4,7,23H2/b10-6-
InChIKeyYJDBZYRTWAGRON-POHAHGRESA-N
MW405.30 g/mol
LogP2.14
Rot. Bonds3

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

(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one (PubChem CID 129060426) has the molecular formula C16H13F6N5O and a molecular weight of 405.30 g/mol. Its IUPAC name is (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one
PubChem CID129060426
Molecular FormulaC16H13F6N5O
Molecular Weight405.30 g/mol
Exact Mass405.10
IUPAC Name(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C16H13F6N5O/c17-9-3-8(14(19)11(18)5-9)4-10(23)6-13(28)26-1-2-27-12(7-26)24-25-15(27)16(20,21)22/h3,5-6H,1-2,4,7,23H2/b10-6-
InChIKeyYJDBZYRTWAGRON-POHAHGRESA-N
XLogP2.14
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.14
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-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one (CID 129060426) is (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one is N/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)cc(F)c1F.
What is the InChIKey of (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one?
The InChIKey is YJDBZYRTWAGRON-POHAHGRESA-N. The full InChI is InChI=1S/C16H13F6N5O/c17-9-3-8(14(19)11(18)5-9)4-10(23)6-13(28)26-1-2-27-12(7-26)24-25-15(27)16(20,21)22/h3,5-6H,1-2,4,7,23H2/b10-6-.
What are the key properties of (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one?
(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one has a molecular weight of 405.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,5-trifluorophenyl)but-2-en-1-one is sourced from PubChem (CID 129060426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).