prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate

C13H20N4O3 — CID 103114174

IUPACprop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(=O)NC(C)CC)c1C
InChIInChI=1S/C13H20N4O3/c1-5-7-20-13(19)12-10(4)17(16-15-12)8-11(18)14-9(3)6-2/h5,9H,1,6-8H2,2-4H3,(H,14,18)
InChIKeyZVELNCLDLVFYPT-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.84
Rot. Bonds7

About prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate

prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate (PubChem CID 103114174) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
PubChem CID103114174
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nameprop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(=O)NC(C)CC)c1C
InChIInChI=1S/C13H20N4O3/c1-5-7-20-13(19)12-10(4)17(16-15-12)8-11(18)14-9(3)6-2/h5,9H,1,6-8H2,2-4H3,(H,14,18)
InChIKeyZVELNCLDLVFYPT-UHFFFAOYSA-N
XLogP0.84
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate 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 prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate (CID 103114174) is prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(CC(=O)NC(C)CC)c1C.
What is the InChIKey of prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The InChIKey is ZVELNCLDLVFYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-7-20-13(19)12-10(4)17(16-15-12)8-11(18)14-9(3)6-2/h5,9H,1,6-8H2,2-4H3,(H,14,18).
What are the key properties of prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).