ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate

C11H15ClN4O3 — CID 103109472

IUPACethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C)C2=O)c1CCl
InChIInChI=1S/C11H15ClN4O3/c1-3-19-11(18)9-8(6-12)16(14-13-9)7-4-5-15(2)10(7)17/h7H,3-6H2,1-2H3
InChIKeyOTSNQNNPRPVTKJ-UHFFFAOYSA-N
MW286.72 g/mol
LogP0.60
Rot. Bonds4

About ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate (PubChem CID 103109472) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
PubChem CID103109472
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Nameethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C)C2=O)c1CCl
InChIInChI=1S/C11H15ClN4O3/c1-3-19-11(18)9-8(6-12)16(14-13-9)7-4-5-15(2)10(7)17/h7H,3-6H2,1-2H3
InChIKeyOTSNQNNPRPVTKJ-UHFFFAOYSA-N
XLogP0.60
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103106476
ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104754
methyl 5-(methoxymethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 102643743
5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid
CID 103122148
ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
CID 103108880
ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
CID 103108928
ethyl 5-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate
CID 103109421
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate (CID 103109472) is ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCN(C)C2=O)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
The InChIKey is OTSNQNNPRPVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-3-19-11(18)9-8(6-12)16(14-13-9)7-4-5-15(2)10(7)17/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate has a molecular weight of 286.72 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 103109472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).