ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate

C10H13ClN4O5 — CID 103108731

IUPACethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(=O)OC)c1CCl
InChIInChI=1S/C10H13ClN4O5/c1-3-20-9(17)8-6(4-11)15(14-13-8)5-7(16)12-10(18)19-2/h3-5H2,1-2H3,(H,12,16,18)
InChIKeyXPEILOWJFQVYIF-UHFFFAOYSA-N
MW304.69 g/mol
LogP0.08
Rot. Bonds5

About ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103108731) has the molecular formula C10H13ClN4O5 and a molecular weight of 304.69 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103108731
Molecular FormulaC10H13ClN4O5
Molecular Weight304.69 g/mol
Exact Mass304.06
IUPAC Nameethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(=O)OC)c1CCl
InChIInChI=1S/C10H13ClN4O5/c1-3-20-9(17)8-6(4-11)15(14-13-8)5-7(16)12-10(18)19-2/h3-5H2,1-2H3,(H,12,16,18)
InChIKeyXPEILOWJFQVYIF-UHFFFAOYSA-N
XLogP0.08
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103109397
ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103109060
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-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
CID 106729310
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103109469

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103108731) is ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)NC(=O)OC)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is XPEILOWJFQVYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O5/c1-3-20-9(17)8-6(4-11)15(14-13-8)5-7(16)12-10(18)19-2/h3-5H2,1-2H3,(H,12,16,18).
What are the key properties of ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 304.69 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103108731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).