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

C6H9N3O2 — CID 54128998

IUPACethyl 2-(1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1cnnc1
InChIInChI=1S/C6H9N3O2/c1-2-11-6(10)3-9-4-7-8-5-9/h4-5H,2-3H2,1H3
InChIKeyNSZKZBYITMTXSZ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.16
Rot. Bonds3

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

ethyl 2-(1,2,4-triazol-4-yl)acetate (PubChem CID 54128998) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is ethyl 2-(1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2,4-triazol-4-yl)acetate
PubChem CID54128998
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Nameethyl 2-(1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1cnnc1
InChIInChI=1S/C6H9N3O2/c1-2-11-6(10)3-9-4-7-8-5-9/h4-5H,2-3H2,1H3
InChIKeyNSZKZBYITMTXSZ-UHFFFAOYSA-N
XLogP-0.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,2,4-triazol-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4H-1,2,4-triazol-4-yl)acetic acid
CID 12888432
methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
ethyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 42643123
Ethyl 1H-1,2,4-triazole-1-acetate
CID 557521
1H-Tetrazole-1-acetic acid, ethyl ester
CID 14415264
methyl 2-(1H-1,2,4-triazol-1-yl)acetate
CID 1477655
ethyl 2-(5-amino-1H-1,2,4-triazol-1-yl)acetate
CID 63277510
Ethyl (bis(1H-1,2,4-triazol-1-ylmethyl)amino)acetate
CID 357101
1-(1H-1,2,4-triazol-1-yl)ethyl acetate
CID 11607950
Ethyl 3-(1,2,4-triazol-4-yl)propanoate
CID 101010858
1-(1,2,4-Triazol-4-yl)ethyl acetate
CID 134909668
Methyl 2-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetate
CID 135045157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,4-triazol-4-yl)acetate?
The IUPAC name of ethyl 2-(1,2,4-triazol-4-yl)acetate (CID 54128998) is ethyl 2-(1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1,2,4-triazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(1,2,4-triazol-4-yl)acetate is CCOC(=O)Cn1cnnc1.
What is the InChIKey of ethyl 2-(1,2,4-triazol-4-yl)acetate?
The InChIKey is NSZKZBYITMTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-11-6(10)3-9-4-7-8-5-9/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-(1,2,4-triazol-4-yl)acetate?
ethyl 2-(1,2,4-triazol-4-yl)acetate has a molecular weight of 155.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 54128998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).