2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid

C11H16N6O2 — CID 116734994

IUPAC2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1cc(Cn2cc(CC(N)C(=O)O)nn2)n(C)n1
InChIInChI=1S/C11H16N6O2/c1-7-3-9(16(2)14-7)6-17-5-8(13-15-17)4-10(12)11(18)19/h3,5,10H,4,6,12H2,1-2H3,(H,18,19)
InChIKeyGFFBUBGQQKEPNX-UHFFFAOYSA-N
MW264.29 g/mol
LogP-0.68
Rot. Bonds5

About 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 116734994) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID116734994
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1cc(Cn2cc(CC(N)C(=O)O)nn2)n(C)n1
InChIInChI=1S/C11H16N6O2/c1-7-3-9(16(2)14-7)6-17-5-8(13-15-17)4-10(12)11(18)19/h3,5,10H,4,6,12H2,1-2H3,(H,18,19)
InChIKeyGFFBUBGQQKEPNX-UHFFFAOYSA-N
XLogP-0.68
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[(3-ethylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 116735130
2-amino-3-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]propanoic acid
CID 116735088
2-amino-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734992
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
(2S)-2-amino-3-(2,5-dimethylpyrazol-3-yl)propanamide
CID 141403090
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
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-[[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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid (CID 116734994) is 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid is Cc1cc(Cn2cc(CC(N)C(=O)O)nn2)n(C)n1.
What is the InChIKey of 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is GFFBUBGQQKEPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-7-3-9(16(2)14-7)6-17-5-8(13-15-17)4-10(12)11(18)19/h3,5,10H,4,6,12H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 264.29 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).