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

C11H18N4O2 — CID 103248682

IUPAC2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-4-9(11(16)17)5-6-12-8(2)10-14-13-7-15(10)3/h5,7-8,12H,4,6H2,1-3H3,(H,16,17)
InChIKeyIACKQMQNPSJZGA-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.89
Rot. Bonds6

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

2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 103248682) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID103248682
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-4-9(11(16)17)5-6-12-8(2)10-14-13-7-15(10)3/h5,7-8,12H,4,6H2,1-3H3,(H,16,17)
InChIKeyIACKQMQNPSJZGA-UHFFFAOYSA-N
XLogP0.89
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 62119804
2,3-Dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 76993162
4-(3,5-Diethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
CID 77101079
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
CID 77101124
2-Methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
CID 103248616
(E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
CID 103248630
3-Methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
CID 103248632
Methyl 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoate
CID 103248633
2-Ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
CID 103248638
(Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
CID 103248662
(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
CID 103248672
3-Methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
CID 103248674

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (CID 103248682) is 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is CCC(=CCNC(C)c1nncn1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is IACKQMQNPSJZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-4-9(11(16)17)5-6-12-8(2)10-14-13-7-15(10)3/h5,7-8,12H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103248682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).