2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid

C13H16N4O3 — CID 116735055

IUPAC2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2ccc(CO)cc2)nn1)C(=O)O
InChIInChI=1S/C13H16N4O3/c14-12(13(19)20)5-11-7-17(16-15-11)6-9-1-3-10(8-18)4-2-9/h1-4,7,12,18H,5-6,8,14H2,(H,19,20)
InChIKeyJAYHMJWPPHABPP-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.23
Rot. Bonds6

About 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid (PubChem CID 116735055) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
PubChem CID116735055
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2ccc(CO)cc2)nn1)C(=O)O
InChIInChI=1S/C13H16N4O3/c14-12(13(19)20)5-11-7-17(16-15-11)6-9-1-3-10(8-18)4-2-9/h1-4,7,12,18H,5-6,8,14H2,(H,19,20)
InChIKeyJAYHMJWPPHABPP-UHFFFAOYSA-N
XLogP-0.23
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
2-amino-3-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]propanoic acid
CID 116735088
(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
2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116735104
2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734994

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid (CID 116735055) is 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid is NC(Cc1cn(Cc2ccc(CO)cc2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The InChIKey is JAYHMJWPPHABPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-12(13(19)20)5-11-7-17(16-15-11)6-9-1-3-10(8-18)4-2-9/h1-4,7,12,18H,5-6,8,14H2,(H,19,20).
What are the key properties of 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid has a molecular weight of 276.30 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).