ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C17H14FN5O2 — CID 139347535

IUPACethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCOC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1
InChIInChI=1S/C17H14FN5O2/c1-2-25-17(24)22-5-6-23-15(20-21-16(23)11-22)4-3-12-7-13(10-19)9-14(18)8-12/h7-9H,2,5-6,11H2,1H3
InChIKeyQHTULXUIFNNZIB-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.66
Rot. Bonds1

About ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 139347535) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID139347535
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Nameethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCOC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1
InChIInChI=1S/C17H14FN5O2/c1-2-25-17(24)22-5-6-23-15(20-21-16(23)11-22)4-3-12-7-13(10-19)9-14(18)8-12/h7-9H,2,5-6,11H2,1H3
InChIKeyQHTULXUIFNNZIB-UHFFFAOYSA-N
XLogP1.66
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 139347535) is ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CCOC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1.
What is the InChIKey of ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is QHTULXUIFNNZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-2-25-17(24)22-5-6-23-15(20-21-16(23)11-22)4-3-12-7-13(10-19)9-14(18)8-12/h7-9H,2,5-6,11H2,1H3.
What are the key properties of ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 139347535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).