2-amino-3-(1-benzyltriazol-4-yl)propanoic acid

C12H14N4O2 — CID 24884626

IUPAC2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
SMILESNC(Cc1cn(Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C12H14N4O2/c13-11(12(17)18)6-10-8-16(15-14-10)7-9-4-2-1-3-5-9/h1-5,8,11H,6-7,13H2,(H,17,18)
InChIKeyDTGYFIBILOKBCR-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.28
Rot. Bonds5

About 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid

2-amino-3-(1-benzyltriazol-4-yl)propanoic acid (PubChem CID 24884626) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
PubChem CID24884626
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
SMILESNC(Cc1cn(Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C12H14N4O2/c13-11(12(17)18)6-10-8-16(15-14-10)7-9-4-2-1-3-5-9/h1-5,8,11H,6-7,13H2,(H,17,18)
InChIKeyDTGYFIBILOKBCR-UHFFFAOYSA-N
XLogP0.28
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
2-amino-3-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]propanoic acid
CID 116735088
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734992
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
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
1,4-dibenzyltriazole
CID 56663361

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid (CID 24884626) is 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid is NC(Cc1cn(Cc2ccccc2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
The InChIKey is DTGYFIBILOKBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-11(12(17)18)6-10-8-16(15-14-10)7-9-4-2-1-3-5-9/h1-5,8,11H,6-7,13H2,(H,17,18).
What are the key properties of 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-benzyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 24884626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).