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

C18H16N4OS — CID 7295456

IUPAC3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C18H16N4OS/c1-23-15-9-7-13(8-10-15)11-17-19-20-18-22(17)21-16(12-24-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeySSGGPYHYKRFBHI-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.24
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7295456) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID7295456
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C18H16N4OS/c1-23-15-9-7-13(8-10-15)11-17-19-20-18-22(17)21-16(12-24-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeySSGGPYHYKRFBHI-UHFFFAOYSA-N
XLogP3.24
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
BMCL181297 Compound 5F
CID 17757146
6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662965
6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663143
6-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3435529
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3492181
6-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3548051
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662394
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
triazolothiadiazine, 5D
CID 17757132
triazolothiadiazine, 8F
CID 17757142

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7295456) is 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is SSGGPYHYKRFBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-15-9-7-13(8-10-15)11-17-19-20-18-22(17)21-16(12-24-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 336.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7295456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).