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

C10H16N4O2 — CID 103248662

IUPAC(Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESC/C(=C/CNC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-7(10(15)16)4-5-11-8(2)9-13-12-6-14(9)3/h4,6,8,11H,5H2,1-3H3,(H,15,16)/b7-4-
InChIKeySSBPEBAHCDUKOI-DAXSKMNVSA-N
MW224.26 g/mol
LogP0.50
Rot. Bonds5

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

(Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 103248662) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID103248662
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESC/C(=C/CNC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-7(10(15)16)4-5-11-8(2)9-13-12-6-14(9)3/h4,6,8,11H,5H2,1-3H3,(H,15,16)/b7-4-
InChIKeySSBPEBAHCDUKOI-DAXSKMNVSA-N
XLogP0.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (CID 103248662) is (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is C/C(=C/CNC(C)c1nncn1C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is SSBPEBAHCDUKOI-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-7(10(15)16)4-5-11-8(2)9-13-12-6-14(9)3/h4,6,8,11H,5H2,1-3H3,(H,15,16)/b7-4-.
What are the key properties of (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
(Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103248662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).