ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate

C9H14N4O2 — CID 79472053

IUPACethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(N)n[nH]2)CCC1
InChIInChI=1S/C9H14N4O2/c1-2-15-7(14)9(4-3-5-9)6-11-8(10)13-12-6/h2-5H2,1H3,(H3,10,11,12,13)
InChIKeyYETLKXMPDDKXDL-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.37
Rot. Bonds3

About ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate

ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate (PubChem CID 79472053) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
PubChem CID79472053
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nameethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(N)n[nH]2)CCC1
InChIInChI=1S/C9H14N4O2/c1-2-15-7(14)9(4-3-5-9)6-11-8(10)13-12-6/h2-5H2,1H3,(H3,10,11,12,13)
InChIKeyYETLKXMPDDKXDL-UHFFFAOYSA-N
XLogP0.37
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate 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

ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate
CID 79471257
ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
CID 79471327
ethyl 1-(5-ethyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79471742
ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylate
CID 79471743
ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79471825
ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79471854
ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate
CID 79471915
ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79471916
ethyl 1-(5-ethyl-1H-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471941
ethyl 1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79471948
ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate
CID 79472021
ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79472054

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate (CID 79472053) is ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc(N)n[nH]2)CCC1.
What is the InChIKey of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
The InChIKey is YETLKXMPDDKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-2-15-7(14)9(4-3-5-9)6-11-8(10)13-12-6/h2-5H2,1H3,(H3,10,11,12,13).
What are the key properties of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate has a molecular weight of 210.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79472053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).