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

C21H21FN4O2S — CID 42688009

IUPAC1-[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCSc2nnc(COc3cccc(F)c3)n21)c1ccccc1
InChIInChI=1S/C21H21FN4O2S/c1-2-18(15-7-4-3-5-8-15)20(27)25-11-12-29-21-24-23-19(26(21)25)14-28-17-10-6-9-16(22)13-17/h3-10,13,18H,2,11-12,14H2,1H3
InChIKeyZIPLXQKFPFSRLX-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.76
Rot. Bonds6

About 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

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 (PubChem CID 42688009) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylbutan-1-one
PubChem CID42688009
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name1-[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCSc2nnc(COc3cccc(F)c3)n21)c1ccccc1
InChIInChI=1S/C21H21FN4O2S/c1-2-18(15-7-4-3-5-8-15)20(27)25-11-12-29-21-24-23-19(26(21)25)14-28-17-10-6-9-16(22)13-17/h3-10,13,18H,2,11-12,14H2,1H3
InChIKeyZIPLXQKFPFSRLX-UHFFFAOYSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(=O)N1CCSc2nnc(COc3cccc(F)c3)n21)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZIPLXQKFPFSRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-2-18(15-7-4-3-5-8-15)20(27)25-11-12-29-21-24-23-19(26(21)25)14-28-17-10-6-9-16(22)13-17/h3-10,13,18H,2,11-12,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 412.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42688009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).