ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate

C7H10ClN3O2 — CID 107447307

IUPACethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncnc1CCl
InChIInChI=1S/C7H10ClN3O2/c1-2-13-7(12)4-11-6(3-8)9-5-10-11/h5H,2-4H2,1H3
InChIKeyIQWPPISNYUKCQW-UHFFFAOYSA-N
MW203.63 g/mol
LogP0.58
Rot. Bonds4

About ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate

ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 107447307) has the molecular formula C7H10ClN3O2 and a molecular weight of 203.63 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID107447307
Molecular FormulaC7H10ClN3O2
Molecular Weight203.63 g/mol
Exact Mass203.05
IUPAC Nameethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncnc1CCl
InChIInChI=1S/C7H10ClN3O2/c1-2-13-7(12)4-11-6(3-8)9-5-10-11/h5H,2-4H2,1H3
InChIKeyIQWPPISNYUKCQW-UHFFFAOYSA-N
XLogP0.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-(chloromethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 177798674
ethyl 3-(chloromethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 177798687
Ethyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 19778898
Ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
CID 165140185
1-Ethoxycarbonylmethyl-1h-[1,2,4] triazole-3-carboxylic acid
CID 134692216
ethyl 1-ethyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 162787554
ethyl 1-ethyl-3-methyl-1 H-1,2,4-triazole-5-carboxylate
CID 162787555
Ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 81298140
Ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate
CID 13469810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate (CID 107447307) is ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1ncnc1CCl.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is IQWPPISNYUKCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2/c1-2-13-7(12)4-11-6(3-8)9-5-10-11/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate?
ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 203.63 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 107447307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).