6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one

C14H8N4O3S — CID 11716580

IUPAC6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one
SMILESCc1ccc2c(-c3nn4cnnc4sc3=O)cc(=O)oc2c1
InChIInChI=1S/C14H8N4O3S/c1-7-2-3-8-9(5-11(19)21-10(8)4-7)12-13(20)22-14-16-15-6-18(14)17-12/h2-6H,1H3
InChIKeyATCDFIPXNOIZNQ-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.63
Rot. Bonds1

About 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one

6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one (PubChem CID 11716580) has the molecular formula C14H8N4O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one.

Molecular Properties

Compound Name6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one
PubChem CID11716580
Molecular FormulaC14H8N4O3S
Molecular Weight312.31 g/mol
Exact Mass312.03
IUPAC Name6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one
SMILESCc1ccc2c(-c3nn4cnnc4sc3=O)cc(=O)oc2c1
InChIInChI=1S/C14H8N4O3S/c1-7-2-3-8-9(5-11(19)21-10(8)4-7)12-13(20)22-14-16-15-6-18(14)17-12/h2-6H,1H3
InChIKeyATCDFIPXNOIZNQ-UHFFFAOYSA-N
XLogP1.63
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one with MolForge

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Related Compounds

7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
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CID 89182688
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CID 688944
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
4,8-dimethyl-[1]benzofuro[3,2-g]chromen-2-one
CID 125486556
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
5-methoxy-7-methyl-3-(7-methyl-2-oxochromen-4-yl)-10aH-pyrano[2,3-b]chromen-2-one
CID 25108480
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
7-methyl-4-[(5-propan-2-yltetrazol-1-yl)methyl]chromen-2-one
CID 166200215

Frequently Asked Questions

What is the IUPAC name of 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one?
The IUPAC name of 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one (CID 11716580) is 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one.
What is the SMILES notation for 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one?
The canonical SMILES for 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one is Cc1ccc2c(-c3nn4cnnc4sc3=O)cc(=O)oc2c1.
What is the InChIKey of 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one?
The InChIKey is ATCDFIPXNOIZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3S/c1-7-2-3-8-9(5-11(19)21-10(8)4-7)12-13(20)22-14-16-15-6-18(14)17-12/h2-6H,1H3.
What are the key properties of 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one?
6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one has a molecular weight of 312.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methyl-2-oxochromen-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one is sourced from PubChem (CID 11716580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).