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

C12H18N4O2 — CID 77101123

IUPACmethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCn2cnnc2C1)C(=O)OC
InChIInChI=1S/C12H18N4O2/c1-3-10(12(17)18-2)4-5-15-6-7-16-9-13-14-11(16)8-15/h4,9H,3,5-8H2,1-2H3
InChIKeyOGCQDVSHCNLCGP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.60
Rot. Bonds4

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

methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate (PubChem CID 77101123) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate
PubChem CID77101123
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCn2cnnc2C1)C(=O)OC
InChIInChI=1S/C12H18N4O2/c1-3-10(12(17)18-2)4-5-15-6-7-16-9-13-14-11(16)8-15/h4,9H,3,5-8H2,1-2H3
InChIKeyOGCQDVSHCNLCGP-UHFFFAOYSA-N
XLogP0.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate
CID 77074033
ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoate
CID 64577077
methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoate
CID 77074035
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoic acid
CID 77074051
Methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
CID 77101071
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
CID 77101124
Methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
CID 77101953
ethyl (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoate
CID 80549137
Methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate
CID 103248633
Methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
CID 103248675
Methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
CID 103251275
Methyl 2-ethyl-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate
CID 105898405

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-ethylbut-2-enoate?
The IUPAC name of methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate (CID 77101123) is methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-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-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate is CCC(=CCN1CCn2cnnc2C1)C(=O)OC.
What is the InChIKey of methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate?
The InChIKey is OGCQDVSHCNLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-10(12(17)18-2)4-5-15-6-7-16-9-13-14-11(16)8-15/h4,9H,3,5-8H2,1-2H3.
What are the key properties of methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate?
methyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 0.60, 4 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-ethylbut-2-enoate is sourced from PubChem (CID 77101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).