3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one

C11H7N3O2S — CID 14978368

IUPAC3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C11H7N3O2S/c15-10-7(9-12-11(17)14-13-9)5-6-3-1-2-4-8(6)16-10/h1-5H,(H2,12,13,14,17)
InChIKeyKMNQXUMZTULRAC-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.24
Rot. Bonds1

About 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one

3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one (PubChem CID 14978368) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one.

Molecular Properties

Compound Name3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
PubChem CID14978368
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C11H7N3O2S/c15-10-7(9-12-11(17)14-13-9)5-6-3-1-2-4-8(6)16-10/h1-5H,(H2,12,13,14,17)
InChIKeyKMNQXUMZTULRAC-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one?
The IUPAC name of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one (CID 14978368) is 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one.
What is the SMILES notation for 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one?
The canonical SMILES for 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one?
The InChIKey is KMNQXUMZTULRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c15-10-7(9-12-11(17)14-13-9)5-6-3-1-2-4-8(6)16-10/h1-5H,(H2,12,13,14,17).
What are the key properties of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one?
3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one has a molecular weight of 245.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one is sourced from PubChem (CID 14978368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).