[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone

C19H14ClF3N4O2S — CID 42875730

IUPAC[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCSc2nnc(COc3cccc(Cl)c3)n21
InChIInChI=1S/C19H14ClF3N4O2S/c20-14-2-1-3-15(10-14)29-11-16-24-25-18-27(16)26(8-9-30-18)17(28)12-4-6-13(7-5-12)19(21,22)23/h1-7,10H,8-9,11H2
InChIKeyCTGSKEIZRKUASE-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.41
Rot. Bonds4

About [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 42875730) has the molecular formula C19H14ClF3N4O2S and a molecular weight of 454.86 g/mol. Its IUPAC name is [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID42875730
Molecular FormulaC19H14ClF3N4O2S
Molecular Weight454.86 g/mol
Exact Mass454.05
IUPAC Name[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCSc2nnc(COc3cccc(Cl)c3)n21
InChIInChI=1S/C19H14ClF3N4O2S/c20-14-2-1-3-15(10-14)29-11-16-24-25-18-27(16)26(8-9-30-18)17(28)12-4-6-13(7-5-12)19(21,22)23/h1-7,10H,8-9,11H2
InChIKeyCTGSKEIZRKUASE-UHFFFAOYSA-N
XLogP4.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [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) is [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCSc2nnc(COc3cccc(Cl)c3)n21.
What is the InChIKey of [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CTGSKEIZRKUASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2S/c20-14-2-1-3-15(10-14)29-11-16-24-25-18-27(16)26(8-9-30-18)17(28)12-4-6-13(7-5-12)19(21,22)23/h1-7,10H,8-9,11H2.
What are the key properties of [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 454.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42875730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).