ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate

C11H16N4O2 — CID 80549137

IUPACethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCn2cnnc2C1
InChIInChI=1S/C11H16N4O2/c1-2-17-11(16)4-3-5-14-6-7-15-9-12-13-10(15)8-14/h3-4,9H,2,5-8H2,1H3/b4-3+
InChIKeyIRYKVZQZSVYXKS-ONEGZZNKSA-N
MW236.27 g/mol
LogP0.21
Rot. Bonds4

About ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate

ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate (PubChem CID 80549137) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate
PubChem CID80549137
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Nameethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCn2cnnc2C1
InChIInChI=1S/C11H16N4O2/c1-2-17-11(16)4-3-5-14-6-7-15-9-12-13-10(15)8-14/h3-4,9H,2,5-8H2,1H3/b4-3+
InChIKeyIRYKVZQZSVYXKS-ONEGZZNKSA-N
XLogP0.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate (CID 80549137) is ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCn2cnnc2C1.
What is the InChIKey of ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate?
The InChIKey is IRYKVZQZSVYXKS-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-2-17-11(16)4-3-5-14-6-7-15-9-12-13-10(15)8-14/h3-4,9H,2,5-8H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate?
ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate is sourced from PubChem (CID 80549137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).