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

C11H18N4O2 — CID 103248633

IUPACmethyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1nncn1C)C(=O)OC
InChIInChI=1S/C11H18N4O2/c1-4-9(11(16)17-3)5-6-12-7-10-14-13-8-15(10)2/h5,8,12H,4,6-7H2,1-3H3
InChIKeyGSGMRHIXRYNAPL-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.41
Rot. Bonds6

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

methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate (PubChem CID 103248633) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate
PubChem CID103248633
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Namemethyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1nncn1C)C(=O)OC
InChIInChI=1S/C11H18N4O2/c1-4-9(11(16)17-3)5-6-12-7-10-14-13-8-15(10)2/h5,8,12H,4,6-7H2,1-3H3
InChIKeyGSGMRHIXRYNAPL-UHFFFAOYSA-N
XLogP0.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.41
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-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate (CID 103248633) is methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate is CCC(=CCNCc1nncn1C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate?
The InChIKey is GSGMRHIXRYNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-4-9(11(16)17-3)5-6-12-7-10-14-13-8-15(10)2/h5,8,12H,4,6-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate?
methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 0.41, 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-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 103248633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).