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

C10H16N4O2 — CID 103262965

IUPAC(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCCCn1ccnn1
InChIInChI=1S/C10H16N4O2/c1-9(7-10(15)16)8-11-3-2-5-14-6-4-12-13-14/h4,6-7,11H,2-3,5,8H2,1H3,(H,15,16)/b9-7-
InChIKeyUNQMWHBWBWEYRY-CLFYSBASSA-N
MW224.26 g/mol
LogP0.29
Rot. Bonds7

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

(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (PubChem CID 103262965) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
PubChem CID103262965
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCCCn1ccnn1
InChIInChI=1S/C10H16N4O2/c1-9(7-10(15)16)8-11-3-2-5-14-6-4-12-13-14/h4,6-7,11H,2-3,5,8H2,1H3,(H,15,16)/b9-7-
InChIKeyUNQMWHBWBWEYRY-CLFYSBASSA-N
XLogP0.29
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (CID 103262965) is (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is C/C(=C/C(=O)O)CNCCCn1ccnn1.
What is the InChIKey of (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The InChIKey is UNQMWHBWBWEYRY-CLFYSBASSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-9(7-10(15)16)8-11-3-2-5-14-6-4-12-13-14/h4,6-7,11H,2-3,5,8H2,1H3,(H,15,16)/b9-7-.
What are the key properties of (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 103262965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).