2-oxopropyl 1-benzyltriazole-4-carboxylate

C13H13N3O3 — CID 55640927

IUPAC2-oxopropyl 1-benzyltriazole-4-carboxylate
SMILESCC(=O)COC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H13N3O3/c1-10(17)9-19-13(18)12-8-16(15-14-12)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3
InChIKeyHKLSCEBYFZFIMU-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.07
Rot. Bonds5

About 2-oxopropyl 1-benzyltriazole-4-carboxylate

2-oxopropyl 1-benzyltriazole-4-carboxylate (PubChem CID 55640927) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-oxopropyl 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 1-benzyltriazole-4-carboxylate
PubChem CID55640927
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-oxopropyl 1-benzyltriazole-4-carboxylate
SMILESCC(=O)COC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H13N3O3/c1-10(17)9-19-13(18)12-8-16(15-14-12)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3
InChIKeyHKLSCEBYFZFIMU-UHFFFAOYSA-N
XLogP1.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
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
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640676
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516548
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640598

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 1-benzyltriazole-4-carboxylate?
The IUPAC name of 2-oxopropyl 1-benzyltriazole-4-carboxylate (CID 55640927) is 2-oxopropyl 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for 2-oxopropyl 1-benzyltriazole-4-carboxylate?
The canonical SMILES for 2-oxopropyl 1-benzyltriazole-4-carboxylate is CC(=O)COC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-oxopropyl 1-benzyltriazole-4-carboxylate?
The InChIKey is HKLSCEBYFZFIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-10(17)9-19-13(18)12-8-16(15-14-12)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3.
What are the key properties of 2-oxopropyl 1-benzyltriazole-4-carboxylate?
2-oxopropyl 1-benzyltriazole-4-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).