4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid

C6H6N4O3 — CID 175334160

IUPAC4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cn[nH]n1
InChIInChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)8-4-3-7-10-9-4/h1-3H,(H,12,13)(H2,7,8,9,10,11)
InChIKeyGOQLIEXFGFVIMT-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.62
Rot. Bonds3

About 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid

4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid (PubChem CID 175334160) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid
PubChem CID175334160
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cn[nH]n1
InChIInChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)8-4-3-7-10-9-4/h1-3H,(H,12,13)(H2,7,8,9,10,11)
InChIKeyGOQLIEXFGFVIMT-UHFFFAOYSA-N
XLogP-0.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.62
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 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid (CID 175334160) is 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid is O=C(O)C=CC(=O)Nc1cn[nH]n1.
What is the InChIKey of 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid?
The InChIKey is GOQLIEXFGFVIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)8-4-3-7-10-9-4/h1-3H,(H,12,13)(H2,7,8,9,10,11).
What are the key properties of 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid?
4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid has a molecular weight of 182.14 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid is sourced from PubChem (CID 175334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).