ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate

C8H13N3O2 — CID 13469810

IUPACethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(CC)n1
InChIInChI=1S/C8H13N3O2/c1-3-7-9-6-11(10-7)5-8(12)13-4-2/h6H,3-5H2,1-2H3
InChIKeyCFXMTUIWSFCJQG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.40
Rot. Bonds4

About ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate

ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate (PubChem CID 13469810) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate
PubChem CID13469810
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(CC)n1
InChIInChI=1S/C8H13N3O2/c1-3-7-9-6-11(10-7)5-8(12)13-4-2/h6H,3-5H2,1-2H3
InChIKeyCFXMTUIWSFCJQG-UHFFFAOYSA-N
XLogP0.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate (CID 13469810) is ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1cnc(CC)n1.
What is the InChIKey of ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is CFXMTUIWSFCJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-7-9-6-11(10-7)5-8(12)13-4-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 183.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 13469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).