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

C24H16N4O2S — CID 71552982

IUPAC2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one
SMILESCc1ccc(-c2nnc3n2N=C(c2cc4c(ccc5ccccc54)oc2=O)CS3)cc1
InChIInChI=1S/C24H16N4O2S/c1-14-6-8-16(9-7-14)22-25-26-24-28(22)27-20(13-31-24)19-12-18-17-5-3-2-4-15(17)10-11-21(18)30-23(19)29/h2-12H,13H2,1H3
InChIKeyUSDBURPUVWZMQR-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.87
Rot. Bonds2

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

2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one (PubChem CID 71552982) has the molecular formula C24H16N4O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one
PubChem CID71552982
Molecular FormulaC24H16N4O2S
Molecular Weight424.49 g/mol
Exact Mass424.10
IUPAC Name2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one
SMILESCc1ccc(-c2nnc3n2N=C(c2cc4c(ccc5ccccc54)oc2=O)CS3)cc1
InChIInChI=1S/C24H16N4O2S/c1-14-6-8-16(9-7-14)22-25-26-24-28(22)27-20(13-31-24)19-12-18-17-5-3-2-4-15(17)10-11-21(18)30-23(19)29/h2-12H,13H2,1H3
InChIKeyUSDBURPUVWZMQR-UHFFFAOYSA-N
XLogP4.87
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one (CID 71552982) is 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one is Cc1ccc(-c2nnc3n2N=C(c2cc4c(ccc5ccccc54)oc2=O)CS3)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one?
The InChIKey is USDBURPUVWZMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O2S/c1-14-6-8-16(9-7-14)22-25-26-24-28(22)27-20(13-31-24)19-12-18-17-5-3-2-4-15(17)10-11-21(18)30-23(19)29/h2-12H,13H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one?
2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one has a molecular weight of 424.49 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 71552982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).