2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid

C9H17N5O2 — CID 116734904

IUPAC2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
SMILESCN(C)CCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C9H17N5O2/c1-13(2)3-4-14-6-7(11-12-14)5-8(10)9(15)16/h6,8H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyGDSVLSWSVPLSFZ-UHFFFAOYSA-N
MW227.27 g/mol
LogP-1.21
Rot. Bonds6

About 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid (PubChem CID 116734904) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
PubChem CID116734904
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
SMILESCN(C)CCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C9H17N5O2/c1-13(2)3-4-14-6-7(11-12-14)5-8(10)9(15)16/h6,8H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyGDSVLSWSVPLSFZ-UHFFFAOYSA-N
XLogP-1.21
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
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
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
2-amino-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propanoic acid
CID 103014103
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
[1-[2-(dimethylamino)ethyl]triazol-4-yl]methanol
CID 62399765
2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
CID 116735014
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid (CID 116734904) is 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid is CN(C)CCn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is GDSVLSWSVPLSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-13(2)3-4-14-6-7(11-12-14)5-8(10)9(15)16/h6,8H,3-5,10H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid has a molecular weight of 227.27 g/mol, XLogP of -1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).