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

C11H16N4O2 — CID 77074035

IUPACmethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCn2cnnc2C1
InChIInChI=1S/C11H16N4O2/c1-9(11(16)17-2)3-4-14-5-6-15-8-12-13-10(15)7-14/h3,8H,4-7H2,1-2H3
InChIKeyJGRRRZRPQSGXIT-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.21
Rot. Bonds3

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

methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate (PubChem CID 77074035) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate
PubChem CID77074035
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Namemethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCn2cnnc2C1
InChIInChI=1S/C11H16N4O2/c1-9(11(16)17-2)3-4-14-5-6-15-8-12-13-10(15)7-14/h3,8H,4-7H2,1-2H3
InChIKeyJGRRRZRPQSGXIT-UHFFFAOYSA-N
XLogP0.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate (CID 77074035) is methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCn2cnnc2C1.
What is the InChIKey of methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate?
The InChIKey is JGRRRZRPQSGXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-9(11(16)17-2)3-4-14-5-6-15-8-12-13-10(15)7-14/h3,8H,4-7H2,1-2H3.
What are the key properties of methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate?
methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).