(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid

C12H13N5O3 — CID 119943054

IUPAC(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cn(Cc2ccccn2)nn1)C(=O)O
InChIInChI=1S/C12H13N5O3/c1-8(12(19)20)14-11(18)10-7-17(16-15-10)6-9-4-2-3-5-13-9/h2-5,7-8H,6H2,1H3,(H,14,18)(H,19,20)/t8-/m0/s1
InChIKeyDLPQXUQBESPHMB-QMMMGPOBSA-N
MW275.27 g/mol
LogP-0.08
Rot. Bonds5

About (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid

(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid (PubChem CID 119943054) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
PubChem CID119943054
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cn(Cc2ccccn2)nn1)C(=O)O
InChIInChI=1S/C12H13N5O3/c1-8(12(19)20)14-11(18)10-7-17(16-15-10)6-9-4-2-3-5-13-9/h2-5,7-8H,6H2,1H3,(H,14,18)(H,19,20)/t8-/m0/s1
InChIKeyDLPQXUQBESPHMB-QMMMGPOBSA-N
XLogP-0.08
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-1-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 119608152
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
CID 119348636
1-(2-aminoethyl)-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
CID 81407262
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
2-[[2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]acetyl]amino]propanoic acid
CID 135235269
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 154833134
N-[2-(aminomethyl)cyclopentyl]-1-(pyridin-2-ylmethyl)triazole-4-carboxamide;dihydrochloride
CID 119604139
1-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 53333432
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
(2R)-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 81454532
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid (CID 119943054) is (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1cn(Cc2ccccn2)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is DLPQXUQBESPHMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8(12(19)20)14-11(18)10-7-17(16-15-10)6-9-4-2-3-5-13-9/h2-5,7-8H,6H2,1H3,(H,14,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119943054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).