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

C19H14FN5O2S — CID 42688004

IUPAC3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCSc3nnc(COc4ccccc4F)n32)c1
InChIInChI=1S/C19H14FN5O2S/c20-15-6-1-2-7-16(15)27-12-17-22-23-19-25(17)24(8-9-28-19)18(26)14-5-3-4-13(10-14)11-21/h1-7,10H,8-9,12H2
InChIKeyXGBZDVBPPKCUBY-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.75
Rot. Bonds4

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

3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile (PubChem CID 42688004) has the molecular formula C19H14FN5O2S and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile
PubChem CID42688004
Molecular FormulaC19H14FN5O2S
Molecular Weight395.42 g/mol
Exact Mass395.09
IUPAC Name3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCSc3nnc(COc4ccccc4F)n32)c1
InChIInChI=1S/C19H14FN5O2S/c20-15-6-1-2-7-16(15)27-12-17-22-23-19-25(17)24(8-9-28-19)18(26)14-5-3-4-13(10-14)11-21/h1-7,10H,8-9,12H2
InChIKeyXGBZDVBPPKCUBY-UHFFFAOYSA-N
XLogP2.75
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile (CID 42688004) is 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCSc3nnc(COc4ccccc4F)n32)c1.
What is the InChIKey of 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile?
The InChIKey is XGBZDVBPPKCUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S/c20-15-6-1-2-7-16(15)27-12-17-22-23-19-25(17)24(8-9-28-19)18(26)14-5-3-4-13(10-14)11-21/h1-7,10H,8-9,12H2.
What are the key properties of 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile?
3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile has a molecular weight of 395.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carbonyl]benzonitrile is sourced from PubChem (CID 42688004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).