ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride

C7H13ClN4O2 — CID 86758024

IUPACethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cn[nH]n1.Cl
InChIInChI=1S/C7H12N4O2.ClH/c1-2-13-7(12)3-5(8)6-4-9-11-10-6;/h4-5H,2-3,8H2,1H3,(H,9,10,11);1H/t5-;/m0./s1
InChIKeyXAEVMWJWPOGKQE-JEDNCBNOSA-N
MW220.66 g/mol
LogP0.18
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride (PubChem CID 86758024) has the molecular formula C7H13ClN4O2 and a molecular weight of 220.66 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride
PubChem CID86758024
Molecular FormulaC7H13ClN4O2
Molecular Weight220.66 g/mol
Exact Mass220.07
IUPAC Nameethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cn[nH]n1.Cl
InChIInChI=1S/C7H12N4O2.ClH/c1-2-13-7(12)3-5(8)6-4-9-11-10-6;/h4-5H,2-3,8H2,1H3,(H,9,10,11);1H/t5-;/m0./s1
InChIKeyXAEVMWJWPOGKQE-JEDNCBNOSA-N
XLogP0.18
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride 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 (3S)-3-amino-3-(2H-triazol-4-yl)propanoate
CID 86758025
ethyl (3R)-3-amino-3-(5-methyl-2-pyridinyl)propanoate
CID 81311502
ethyl (3S)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 104862981
ethyl (3R)-3-amino-3-(1,3-thiazol-4-yl)propanoate
CID 104862982
ethyl (3R)-3-amino-3-(2-methylpyrimidin-4-yl)propanoate
CID 115527131
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
methyl 2-(2H-triazol-4-yl)propanoate
CID 70394798
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 3-amino-3-quinolin-2-ylpropanoate
CID 64955956
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79584174
ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride
CID 171204952

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride (CID 86758024) is ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cn[nH]n1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride?
The InChIKey is XAEVMWJWPOGKQE-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H12N4O2.ClH/c1-2-13-7(12)3-5(8)6-4-9-11-10-6;/h4-5H,2-3,8H2,1H3,(H,9,10,11);1H/t5-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride has a molecular weight of 220.66 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 86758024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).