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

C19H11ClN4O2S — CID 155515618

IUPAC3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C19H11ClN4O2S/c20-13-7-5-11(6-8-13)15-10-27-19-22-21-17(24(19)23-15)14-9-12-3-1-2-4-16(12)26-18(14)25/h1-9H,10H2
InChIKeyBDRVSODDJIUMRK-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.06
Rot. Bonds2

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

3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (PubChem CID 155515618) has the molecular formula C19H11ClN4O2S and a molecular weight of 394.84 g/mol. Its IUPAC name is 3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
PubChem CID155515618
Molecular FormulaC19H11ClN4O2S
Molecular Weight394.84 g/mol
Exact Mass394.03
IUPAC Name3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C19H11ClN4O2S/c20-13-7-5-11(6-8-13)15-10-27-19-22-21-17(24(19)23-15)14-9-12-3-1-2-4-16(12)26-18(14)25/h1-9H,10H2
InChIKeyBDRVSODDJIUMRK-UHFFFAOYSA-N
XLogP4.06
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.06
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-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The IUPAC name of 3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (CID 155515618) is 3-[6-(4-chlorophenyl)-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-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The canonical SMILES for 3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of 3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The InChIKey is BDRVSODDJIUMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O2S/c20-13-7-5-11(6-8-13)15-10-27-19-22-21-17(24(19)23-15)14-9-12-3-1-2-4-16(12)26-18(14)25/h1-9H,10H2.
What are the key properties of 3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one has a molecular weight of 394.84 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is sourced from PubChem (CID 155515618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).