4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one

C12H8N4O3 — CID 135535959

IUPAC4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/n1cnnc1
InChIInChI=1S/C12H8N4O3/c17-11-8-3-1-2-4-10(8)19-12(18)9(11)5-15-16-6-13-14-7-16/h1-7,17H/b15-5+
InChIKeyHQPOFKHMYKBRFN-PJQLUOCWSA-N
MW256.22 g/mol
LogP0.97
Rot. Bonds2

About 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one

4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one (PubChem CID 135535959) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
PubChem CID135535959
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/n1cnnc1
InChIInChI=1S/C12H8N4O3/c17-11-8-3-1-2-4-10(8)19-12(18)9(11)5-15-16-6-13-14-7-16/h1-7,17H/b15-5+
InChIKeyHQPOFKHMYKBRFN-PJQLUOCWSA-N
XLogP0.97
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one (CID 135535959) is 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one is O=c1oc2ccccc2c(O)c1/C=N/n1cnnc1.
What is the InChIKey of 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one?
The InChIKey is HQPOFKHMYKBRFN-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-11-8-3-1-2-4-10(8)19-12(18)9(11)5-15-16-6-13-14-7-16/h1-7,17H/b15-5+.
What are the key properties of 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one?
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one has a molecular weight of 256.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one is sourced from PubChem (CID 135535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).