3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one

C25H16N4O2S — CID 155536688

IUPAC3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2
InChIInChI=1S/C25H16N4O2S/c30-24-20(14-19-8-4-5-9-22(19)31-24)23-26-27-25-29(23)28-21(15-32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyFTNBXQFFWGRDNB-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.08
Rot. Bonds3

About 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one

3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (PubChem CID 155536688) has the molecular formula C25H16N4O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
PubChem CID155536688
Molecular FormulaC25H16N4O2S
Molecular Weight436.50 g/mol
Exact Mass436.10
IUPAC Name3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2
InChIInChI=1S/C25H16N4O2S/c30-24-20(14-19-8-4-5-9-22(19)31-24)23-26-27-25-29(23)28-21(15-32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyFTNBXQFFWGRDNB-UHFFFAOYSA-N
XLogP5.08
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The IUPAC name of 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (CID 155536688) is 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.
What is the SMILES notation for 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The canonical SMILES for 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2.
What is the InChIKey of 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The InChIKey is FTNBXQFFWGRDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S/c30-24-20(14-19-8-4-5-9-22(19)31-24)23-26-27-25-29(23)28-21(15-32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one has a molecular weight of 436.50 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is sourced from PubChem (CID 155536688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).