1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one

C14H16F3N5O2 — CID 166421468

IUPAC1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C14H16F3N5O2/c1-2-11(23)21-6-9(7-21)5-12(24)20-3-4-22-10(8-20)18-19-13(22)14(15,16)17/h2,9H,1,3-8H2
InChIKeyCZMCMIWXWHRHGX-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.67
Rot. Bonds3

About 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166421468) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID166421468
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C14H16F3N5O2/c1-2-11(23)21-6-9(7-21)5-12(24)20-3-4-22-10(8-20)18-19-13(22)14(15,16)17/h2,9H,1,3-8H2
InChIKeyCZMCMIWXWHRHGX-UHFFFAOYSA-N
XLogP0.67
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (CID 166421468) is 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C1.
What is the InChIKey of 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is CZMCMIWXWHRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-2-11(23)21-6-9(7-21)5-12(24)20-3-4-22-10(8-20)18-19-13(22)14(15,16)17/h2,9H,1,3-8H2.
What are the key properties of 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 343.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166421468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).