[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C17H18N4O3 — CID 55377471

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H18N4O3/c1-3-9-20(10-4-2)16(22)11-24-17(23)14-5-7-15(8-6-14)21-13-18-12-19-21/h3-8,12-13H,1-2,9-11H2
InChIKeyXFNQMEWPVCBIBT-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.62
Rot. Bonds8

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 55377471) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID55377471
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H18N4O3/c1-3-9-20(10-4-2)16(22)11-24-17(23)14-5-7-15(8-6-14)21-13-18-12-19-21/h3-8,12-13H,1-2,9-11H2
InChIKeyXFNQMEWPVCBIBT-UHFFFAOYSA-N
XLogP1.62
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55473542
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] pyridazine-4-carboxylate
CID 75391757
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 8902541
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490663
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 55338942
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 55367310
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377488
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490700
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483558
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8938146

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 55377471) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is XFNQMEWPVCBIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-9-20(10-4-2)16(22)11-24-17(23)14-5-7-15(8-6-14)21-13-18-12-19-21/h3-8,12-13H,1-2,9-11H2.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 326.36 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 55377471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).