2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid

C12H14N4O2 — CID 54959625

IUPAC2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
SMILESCC(NCc1cnn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C12H14N4O2/c1-9(12(17)18)13-7-10-8-14-16(15-10)11-5-3-2-4-6-11/h2-6,8-9,13H,7H2,1H3,(H,17,18)
InChIKeyXPBHSNRNFRWIIE-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.83
Rot. Bonds5

About 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid

2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid (PubChem CID 54959625) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
PubChem CID54959625
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
SMILESCC(NCc1cnn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C12H14N4O2/c1-9(12(17)18)13-7-10-8-14-16(15-10)11-5-3-2-4-6-11/h2-6,8-9,13H,7H2,1H3,(H,17,18)
InChIKeyXPBHSNRNFRWIIE-UHFFFAOYSA-N
XLogP0.83
TPSA80.04 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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115623247
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927
(2R)-2-amino-N-methyl-N-[(2-phenyltriazol-4-yl)methyl]propanamide;hydrochloride
CID 119293398
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine
CID 115660602
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115660392
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103769065
4-methyl-N-[(2-phenyltriazol-4-yl)methyl]pentan-1-amine
CID 54913963
4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
CID 167931495
1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
CID 113492048

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid (CID 54959625) is 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid is CC(NCc1cnn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid?
The InChIKey is XPBHSNRNFRWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(12(17)18)13-7-10-8-14-16(15-10)11-5-3-2-4-6-11/h2-6,8-9,13H,7H2,1H3,(H,17,18).
What are the key properties of 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid?
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 54959625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).