ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate

C9H13ClN4O3 — CID 103108765

IUPACethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(N)=O)c1CCl
InChIInChI=1S/C9H13ClN4O3/c1-2-17-9(16)8-6(5-10)14(13-12-8)4-3-7(11)15/h2-5H2,1H3,(H2,11,15)
InChIKeyWDDMBWJXIUZXOF-UHFFFAOYSA-N
MW260.68 g/mol
LogP0.07
Rot. Bonds6

About ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate

ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate (PubChem CID 103108765) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
PubChem CID103108765
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Nameethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(N)=O)c1CCl
InChIInChI=1S/C9H13ClN4O3/c1-2-17-9(16)8-6(5-10)14(13-12-8)4-3-7(11)15/h2-5H2,1H3,(H2,11,15)
InChIKeyWDDMBWJXIUZXOF-UHFFFAOYSA-N
XLogP0.07
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
CID 106729310
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103108956
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103108731
ethyl 5-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate
CID 103109421
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate (CID 103108765) is ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(N)=O)c1CCl.
What is the InChIKey of ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate?
The InChIKey is WDDMBWJXIUZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3/c1-2-17-9(16)8-6(5-10)14(13-12-8)4-3-7(11)15/h2-5H2,1H3,(H2,11,15).
What are the key properties of ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate?
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate has a molecular weight of 260.68 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103108765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).