methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate

C12H20N4O2 — CID 103248675

IUPACmethyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNC(C)c1nncn1C)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-5-10(12(17)18-4)6-7-13-9(2)11-15-14-8-16(11)3/h6,8-9,13H,5,7H2,1-4H3
InChIKeyNDGPELOXEJBYTG-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.98
Rot. Bonds6

About methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate

methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate (PubChem CID 103248675) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
PubChem CID103248675
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNC(C)c1nncn1C)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-5-10(12(17)18-4)6-7-13-9(2)11-15-14-8-16(11)3/h6,8-9,13H,5,7H2,1-4H3
InChIKeyNDGPELOXEJBYTG-UHFFFAOYSA-N
XLogP0.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate (CID 103248675) is methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate is CCC(=CCNC(C)c1nncn1C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
The InChIKey is NDGPELOXEJBYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-5-10(12(17)18-4)6-7-13-9(2)11-15-14-8-16(11)3/h6,8-9,13H,5,7H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate has a molecular weight of 252.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 103248675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).