(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid

C7H8N4O3 — CID 60977681

IUPAC(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H8N4O3/c12-6(1-2-7(13)14)8-3-5-9-4-10-11-5/h1-2,4H,3H2,(H,8,12)(H,13,14)(H,9,10,11)/b2-1+
InChIKeyOQRVSAZZIVOHJG-OWOJBTEDSA-N
MW196.17 g/mol
LogP-0.94
Rot. Bonds4

About (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid

(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid (PubChem CID 60977681) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid
PubChem CID60977681
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Name(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H8N4O3/c12-6(1-2-7(13)14)8-3-5-9-4-10-11-5/h1-2,4H,3H2,(H,8,12)(H,13,14)(H,9,10,11)/b2-1+
InChIKeyOQRVSAZZIVOHJG-OWOJBTEDSA-N
XLogP-0.94
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid (CID 60977681) is (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NCc1ncn[nH]1.
What is the InChIKey of (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid?
The InChIKey is OQRVSAZZIVOHJG-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8N4O3/c12-6(1-2-7(13)14)8-3-5-9-4-10-11-5/h1-2,4H,3H2,(H,8,12)(H,13,14)(H,9,10,11)/b2-1+.
What are the key properties of (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid?
(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid has a molecular weight of 196.17 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 60977681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).