3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C21H16N4OS — CID 5233081

IUPAC3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc(-c2nnc3n2N=C(c2ccc4ccccc4c2)CS3)c1
InChIInChI=1S/C21H16N4OS/c1-26-18-8-4-7-17(12-18)20-22-23-21-25(20)24-19(13-27-21)16-10-9-14-5-2-3-6-15(14)11-16/h2-12H,13H2,1H3
InChIKeyKHWWAJMMCLDHQM-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.47
Rot. Bonds3

About 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 5233081) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID5233081
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc(-c2nnc3n2N=C(c2ccc4ccccc4c2)CS3)c1
InChIInChI=1S/C21H16N4OS/c1-26-18-8-4-7-17(12-18)20-22-23-21-25(20)24-19(13-27-21)16-10-9-14-5-2-3-6-15(14)11-16/h2-12H,13H2,1H3
InChIKeyKHWWAJMMCLDHQM-UHFFFAOYSA-N
XLogP4.47
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 5233081) is 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cccc(-c2nnc3n2N=C(c2ccc4ccccc4c2)CS3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KHWWAJMMCLDHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-26-18-8-4-7-17(12-18)20-22-23-21-25(20)24-19(13-27-21)16-10-9-14-5-2-3-6-15(14)11-16/h2-12H,13H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 372.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 5233081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).