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

C7H12N4O2 — CID 86758025

IUPACethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cn[nH]n1
InChIInChI=1S/C7H12N4O2/c1-2-13-7(12)3-5(8)6-4-9-11-10-6/h4-5H,2-3,8H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyIJUMNAYNFZVZBB-YFKPBYRVSA-N
MW184.20 g/mol
LogP-0.24
Rot. Bonds4

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

ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate (PubChem CID 86758025) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate
PubChem CID86758025
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cn[nH]n1
InChIInChI=1S/C7H12N4O2/c1-2-13-7(12)3-5(8)6-4-9-11-10-6/h4-5H,2-3,8H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyIJUMNAYNFZVZBB-YFKPBYRVSA-N
XLogP-0.24
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride
CID 86758024
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
methyl 2-(2H-triazol-4-yl)propanoate
CID 70394798
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 (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-amine
CID 114475564

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate (CID 86758025) is ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate is CCOC(=O)C[C@H](N)c1cn[nH]n1.
What is the InChIKey of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate?
The InChIKey is IJUMNAYNFZVZBB-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-13-7(12)3-5(8)6-4-9-11-10-6/h4-5H,2-3,8H2,1H3,(H,9,10,11)/t5-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate?
ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate has a molecular weight of 184.20 g/mol, XLogP of -0.24, 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 is sourced from PubChem (CID 86758025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).