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

C9H13N7O2 — CID 107052617

IUPAC2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
SMILESCn1cc(Cn2cc(CC(N)C(=O)O)nn2)nn1
InChIInChI=1S/C9H13N7O2/c1-15-3-7(12-13-15)5-16-4-6(11-14-16)2-8(10)9(17)18/h3-4,8H,2,5,10H2,1H3,(H,17,18)
InChIKeyBERSTVPNGQYGTR-UHFFFAOYSA-N
MW251.25 g/mol
LogP-1.59
Rot. Bonds5

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

2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107052617) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID107052617
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
SMILESCn1cc(Cn2cc(CC(N)C(=O)O)nn2)nn1
InChIInChI=1S/C9H13N7O2/c1-15-3-7(12-13-15)5-16-4-6(11-14-16)2-8(10)9(17)18/h3-4,8H,2,5,10H2,1H3,(H,17,18)
InChIKeyBERSTVPNGQYGTR-UHFFFAOYSA-N
XLogP-1.59
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
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CID 91449127
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
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
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734994
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
2-amino-3-[1-[(3-ethylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 116735130
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid (CID 107052617) is 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid is Cn1cc(Cn2cc(CC(N)C(=O)O)nn2)nn1.
What is the InChIKey of 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is BERSTVPNGQYGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-15-3-7(12-13-15)5-16-4-6(11-14-16)2-8(10)9(17)18/h3-4,8H,2,5,10H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 251.25 g/mol, XLogP of -1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107052617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).