2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid

C12H21N5O2 — CID 116735211

IUPAC2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CCCN2CCCC2)nn1)C(=O)O
InChIInChI=1S/C12H21N5O2/c13-11(12(18)19)8-10-9-17(15-14-10)7-3-6-16-4-1-2-5-16/h9,11H,1-8,13H2,(H,18,19)
InChIKeyNFHXBTVNHWFVLO-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.28
Rot. Bonds7

About 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid (PubChem CID 116735211) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
PubChem CID116735211
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CCCN2CCCC2)nn1)C(=O)O
InChIInChI=1S/C12H21N5O2/c13-11(12(18)19)8-10-9-17(15-14-10)7-3-6-16-4-1-2-5-16/h9,11H,1-8,13H2,(H,18,19)
InChIKeyNFHXBTVNHWFVLO-UHFFFAOYSA-N
XLogP-0.28
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
(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-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735191
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
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-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid (CID 116735211) is 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid is NC(Cc1cn(CCCN2CCCC2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid?
The InChIKey is NFHXBTVNHWFVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c13-11(12(18)19)8-10-9-17(15-14-10)7-3-6-16-4-1-2-5-16/h9,11H,1-8,13H2,(H,18,19).
What are the key properties of 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid has a molecular weight of 267.33 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).