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

C19H13Cl2F3N4O2S — CID 42688063

IUPAC[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21
InChIInChI=1S/C19H13Cl2F3N4O2S/c20-11-5-6-14(21)15(9-11)30-10-16-25-26-18-28(16)27(7-8-31-18)17(29)12-3-1-2-4-13(12)19(22,23)24/h1-6,9H,7-8,10H2
InChIKeyCKCROTSAZOQRRT-UHFFFAOYSA-N
MW489.31 g/mol
LogP5.07
Rot. Bonds4

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

[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 42688063) has the molecular formula C19H13Cl2F3N4O2S and a molecular weight of 489.31 g/mol. Its IUPAC name is [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID42688063
Molecular FormulaC19H13Cl2F3N4O2S
Molecular Weight489.31 g/mol
Exact Mass488.01
IUPAC Name[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21
InChIInChI=1S/C19H13Cl2F3N4O2S/c20-11-5-6-14(21)15(9-11)30-10-16-25-26-18-28(16)27(7-8-31-18)17(29)12-3-1-2-4-13(12)19(22,23)24/h1-6,9H,7-8,10H2
InChIKeyCKCROTSAZOQRRT-UHFFFAOYSA-N
XLogP5.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 42688063) is [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21.
What is the InChIKey of [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is CKCROTSAZOQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O2S/c20-11-5-6-14(21)15(9-11)30-10-16-25-26-18-28(16)27(7-8-31-18)17(29)12-3-1-2-4-13(12)19(22,23)24/h1-6,9H,7-8,10H2.
What are the key properties of [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 489.31 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42688063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).