(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one

C12H12N3O2S+ — CID 137322816

IUPAC(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one
SMILESCC(=O)/C(=C(/C)O)c1n[n+](-c2ccccc2)ns1
InChIInChI=1S/C12H11N3O2S/c1-8(16)11(9(2)17)12-13-15(14-18-12)10-6-4-3-5-7-10/h3-7H,1-2H3/p+1
InChIKeyRYCYRALWJSWUIA-UHFFFAOYSA-O
MW262.31 g/mol
LogP1.69
Rot. Bonds3

About (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one

(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one (PubChem CID 137322816) has the molecular formula C12H12N3O2S+ and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one
PubChem CID137322816
Molecular FormulaC12H12N3O2S+
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one
SMILESCC(=O)/C(=C(/C)O)c1n[n+](-c2ccccc2)ns1
InChIInChI=1S/C12H11N3O2S/c1-8(16)11(9(2)17)12-13-15(14-18-12)10-6-4-3-5-7-10/h3-7H,1-2H3/p+1
InChIKeyRYCYRALWJSWUIA-UHFFFAOYSA-O
XLogP1.69
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one (CID 137322816) is (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one is CC(=O)/C(=C(/C)O)c1n[n+](-c2ccccc2)ns1.
What is the InChIKey of (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one?
The InChIKey is RYCYRALWJSWUIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3O2S/c1-8(16)11(9(2)17)12-13-15(14-18-12)10-6-4-3-5-7-10/h3-7H,1-2H3/p+1.
What are the key properties of (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one?
(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one is sourced from PubChem (CID 137322816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).