methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate

C13H13FN4O3S — CID 42875760

IUPACmethyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
SMILESCOC(=O)N1CCSc2nnc(COc3cccc(F)c3)n21
InChIInChI=1S/C13H13FN4O3S/c1-20-13(19)17-5-6-22-12-16-15-11(18(12)17)8-21-10-4-2-3-9(14)7-10/h2-4,7H,5-6,8H2,1H3
InChIKeyKWAXAYHFGBERFM-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate

methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate (PubChem CID 42875760) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
PubChem CID42875760
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC Namemethyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
SMILESCOC(=O)N1CCSc2nnc(COc3cccc(F)c3)n21
InChIInChI=1S/C13H13FN4O3S/c1-20-13(19)17-5-6-22-12-16-15-11(18(12)17)8-21-10-4-2-3-9(14)7-10/h2-4,7H,5-6,8H2,1H3
InChIKeyKWAXAYHFGBERFM-UHFFFAOYSA-N
XLogP1.81
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate with MolForge

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Related Compounds

[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 42875757
(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
CID 42687952
1-[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylbutan-1-one
CID 42688009
phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
CID 42876436
[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
CID 42687971
3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
CID 42876456
[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42875730
[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
CID 42688045
1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone
CID 42688050
N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
CID 42689987
3-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117257338
1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone
CID 42688059

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate (CID 42875760) is methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate is COC(=O)N1CCSc2nnc(COc3cccc(F)c3)n21.
What is the InChIKey of methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
The InChIKey is KWAXAYHFGBERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c1-20-13(19)17-5-6-22-12-16-15-11(18(12)17)8-21-10-4-2-3-9(14)7-10/h2-4,7H,5-6,8H2,1H3.
What are the key properties of methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate?
methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate is sourced from PubChem (CID 42875760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).