[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

C21H21FN4O5S — CID 42875757

IUPAC[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
SMILESCOc1cc(C(=O)N2CCSc3nnc(COc4cccc(F)c4)n32)cc(OC)c1OC
InChIInChI=1S/C21H21FN4O5S/c1-28-16-9-13(10-17(29-2)19(16)30-3)20(27)25-7-8-32-21-24-23-18(26(21)25)12-31-15-6-4-5-14(22)11-15/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyRPTWVXHQXMSTND-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.91
Rot. Bonds7

About [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

[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 (PubChem CID 42875757) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42875757
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Name[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
SMILESCOc1cc(C(=O)N2CCSc3nnc(COc4cccc(F)c4)n32)cc(OC)c1OC
InChIInChI=1S/C21H21FN4O5S/c1-28-16-9-13(10-17(29-2)19(16)30-3)20(27)25-7-8-32-21-24-23-18(26(21)25)12-31-15-6-4-5-14(22)11-15/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyRPTWVXHQXMSTND-UHFFFAOYSA-N
XLogP2.91
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(C(=O)N2CCSc3nnc(COc4cccc(F)c4)n32)cc(OC)c1OC.
What is the InChIKey of [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?
The InChIKey is RPTWVXHQXMSTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S/c1-28-16-9-13(10-17(29-2)19(16)30-3)20(27)25-7-8-32-21-24-23-18(26(21)25)12-31-15-6-4-5-14(22)11-15/h4-6,9-11H,7-8,12H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 460.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 42875757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).