1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone

C17H21FN4O2 — CID 131694974

IUPAC1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone
SMILESCCOCc1nnc2n1CCN(C(=O)Cc1ccc(F)cc1)C2C
InChIInChI=1S/C17H21FN4O2/c1-3-24-11-15-19-20-17-12(2)21(8-9-22(15)17)16(23)10-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyKUONAGZYXYOENW-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.10
Rot. Bonds5

About 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone

1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 131694974) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone
PubChem CID131694974
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone
SMILESCCOCc1nnc2n1CCN(C(=O)Cc1ccc(F)cc1)C2C
InChIInChI=1S/C17H21FN4O2/c1-3-24-11-15-19-20-17-12(2)21(8-9-22(15)17)16(23)10-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyKUONAGZYXYOENW-UHFFFAOYSA-N
XLogP2.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone (CID 131694974) is 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone is CCOCc1nnc2n1CCN(C(=O)Cc1ccc(F)cc1)C2C.
What is the InChIKey of 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is KUONAGZYXYOENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-3-24-11-15-19-20-17-12(2)21(8-9-22(15)17)16(23)10-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone?
1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 332.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 131694974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).