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

C12H20N4O2 — CID 103251275

IUPACmethyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNCCc1nncn1C)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-4-10(12(17)18-3)5-7-13-8-6-11-15-14-9-16(11)2/h5,9,13H,4,6-8H2,1-3H3
InChIKeyYFUGBASRYHROGJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.46
Rot. Bonds7

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

methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate (PubChem CID 103251275) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
PubChem CID103251275
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNCCc1nncn1C)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-4-10(12(17)18-3)5-7-13-8-6-11-15-14-9-16(11)2/h5,9,13H,4,6-8H2,1-3H3
InChIKeyYFUGBASRYHROGJ-UHFFFAOYSA-N
XLogP0.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate (CID 103251275) is methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate is CCC(=CCNCCc1nncn1C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
The InChIKey is YFUGBASRYHROGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-10(12(17)18-3)5-7-13-8-6-11-15-14-9-16(11)2/h5,9,13H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate?
methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate has a molecular weight of 252.32 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 103251275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).