ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate

C7H11N3O3 — CID 71590932

IUPACethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CO)nn1
InChIInChI=1S/C7H11N3O3/c1-2-13-7(12)4-10-3-6(5-11)8-9-10/h3,11H,2,4-5H2,1H3
InChIKeyCWNGKDZLVJXDNC-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.67
Rot. Bonds4

About ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate

ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate (PubChem CID 71590932) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate
PubChem CID71590932
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CO)nn1
InChIInChI=1S/C7H11N3O3/c1-2-13-7(12)4-10-3-6(5-11)8-9-10/h3,11H,2,4-5H2,1H3
InChIKeyCWNGKDZLVJXDNC-UHFFFAOYSA-N
XLogP-0.67
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate (CID 71590932) is ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(CO)nn1.
What is the InChIKey of ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
The InChIKey is CWNGKDZLVJXDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-2-13-7(12)4-10-3-6(5-11)8-9-10/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate has a molecular weight of 185.18 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate is sourced from PubChem (CID 71590932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).