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

C15H14F3N5O — CID 134942366

IUPAC(Z)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H14F3N5O/c16-11-6-13(18)12(17)4-9(11)3-10(19)5-15(24)22-1-2-23-8-20-21-14(23)7-22/h4-6,8H,1-3,7,19H2/b10-5-
InChIKeyJHPRFRMLBZAJKG-YHYXMXQVSA-N
MW337.31 g/mol
LogP1.12
Rot. Bonds3

About (Z)-3-amino-1-(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-amino-1-(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 134942366) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is (Z)-3-amino-1-(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-amino-1-(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 CID134942366
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name(Z)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H14F3N5O/c16-11-6-13(18)12(17)4-9(11)3-10(19)5-15(24)22-1-2-23-8-20-21-14(23)7-22/h4-6,8H,1-3,7,19H2/b10-5-
InChIKeyJHPRFRMLBZAJKG-YHYXMXQVSA-N
XLogP1.12
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.12
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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Related Compounds

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(1R)-3-(5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxo-1-(2,4,5-trifluorobenzyl)propylamine hydrochloride
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(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
CID 23644660
(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 23645411
(R)-3-amino-1-(5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44444344
3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one
CID 53400273
(2E)-1-(5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)-2-buten-1-one
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1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(3-fluorophenyl)ethanone
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1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(4-fluorophenyl)ethanone
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CID 9836052

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-(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-amino-1-(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 134942366) is (Z)-3-amino-1-(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-amino-1-(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-amino-1-(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 N/C(=C\C(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-3-amino-1-(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 JHPRFRMLBZAJKG-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H14F3N5O/c16-11-6-13(18)12(17)4-9(11)3-10(19)5-15(24)22-1-2-23-8-20-21-14(23)7-22/h4-6,8H,1-3,7,19H2/b10-5-.
What are the key properties of (Z)-3-amino-1-(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-amino-1-(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 337.31 g/mol, XLogP of 1.12, 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-(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 134942366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).