(2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid

C7H10N4O4 — CID 59166411

IUPAC(2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESCOO/C=N/[C@@H](Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C7H10N4O4/c1-14-15-4-8-6(7(12)13)2-5-3-9-11-10-5/h3-4,6H,2H2,1H3,(H,12,13)(H,9,10,11)/b8-4+/t6-/m0/s1
InChIKeyXHFAQAYQPIAFEC-VWOAIRDFSA-N
MW214.18 g/mol
LogP-0.59
Rot. Bonds6

About (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid

(2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid (PubChem CID 59166411) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid
PubChem CID59166411
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name(2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESCOO/C=N/[C@@H](Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C7H10N4O4/c1-14-15-4-8-6(7(12)13)2-5-3-9-11-10-5/h3-4,6H,2H2,1H3,(H,12,13)(H,9,10,11)/b8-4+/t6-/m0/s1
InChIKeyXHFAQAYQPIAFEC-VWOAIRDFSA-N
XLogP-0.59
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid (CID 59166411) is (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid is COO/C=N/[C@@H](Cc1cn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid?
The InChIKey is XHFAQAYQPIAFEC-VWOAIRDFSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-14-15-4-8-6(7(12)13)2-5-3-9-11-10-5/h3-4,6H,2H2,1H3,(H,12,13)(H,9,10,11)/b8-4+/t6-/m0/s1.
What are the key properties of (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid?
(2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylperoxymethylideneamino)-3-(2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 59166411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).