(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride

C7H12ClFN4O2 — CID 46944244

IUPAC(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1cn(CC[18F])nn1)C(=O)O
InChIInChI=1S/C7H11FN4O2.ClH/c8-1-2-12-4-5(10-11-12)3-6(9)7(13)14;/h4,6H,1-3,9H2,(H,13,14);1H/t6-;/m0./s1/i8-1;
InChIKeyILOHMHJTDCHWSD-HRDVKPSUSA-N
MW237.65 g/mol
LogP-0.38
Rot. Bonds5

About (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride

(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride (PubChem CID 46944244) has the molecular formula C7H12ClFN4O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
PubChem CID46944244
Molecular FormulaC7H12ClFN4O2
Molecular Weight237.65 g/mol
Exact Mass237.07
IUPAC Name(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1cn(CC[18F])nn1)C(=O)O
InChIInChI=1S/C7H11FN4O2.ClH/c8-1-2-12-4-5(10-11-12)3-6(9)7(13)14;/h4,6H,1-3,9H2,(H,13,14);1H/t6-;/m0./s1/i8-1;
InChIKeyILOHMHJTDCHWSD-HRDVKPSUSA-N
XLogP-0.38
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
CID 116735014
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
2-amino-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propanoic acid
CID 103014103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride (CID 46944244) is (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride is Cl.N[C@@H](Cc1cn(CC[18F])nn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride?
The InChIKey is ILOHMHJTDCHWSD-HRDVKPSUSA-N. The full InChI is InChI=1S/C7H11FN4O2.ClH/c8-1-2-12-4-5(10-11-12)3-6(9)7(13)14;/h4,6H,1-3,9H2,(H,13,14);1H/t6-;/m0./s1/i8-1;.
What are the key properties of (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride has a molecular weight of 237.65 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 46944244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).