[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C16H20N4O3 — CID 55516472

IUPAC[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H20N4O3/c1-3-19(4-2)15(21)12-23-16(22)14-11-20(18-17-14)10-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyLCMQKEPPYXUFFB-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.35
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55516472) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55516472
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H20N4O3/c1-3-19(4-2)15(21)12-23-16(22)14-11-20(18-17-14)10-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyLCMQKEPPYXUFFB-UHFFFAOYSA-N
XLogP1.35
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640676
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516548
1-benzyltriazole-4-carbonyl chloride
CID 87720228
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516705
methyl 1-[2-(1-benzyltriazole-4-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55640680

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55516472) is [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is CCN(CC)C(=O)COC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is LCMQKEPPYXUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-19(4-2)15(21)12-23-16(22)14-11-20(18-17-14)10-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55516472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).