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

C18H13ClF2N4O2S — CID 42687971

IUPAC[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCSc2nnc(COc3cccc(Cl)c3)n21
InChIInChI=1S/C18H13ClF2N4O2S/c19-12-2-1-3-15(8-12)27-10-16-22-23-18-25(16)24(4-5-28-18)17(26)11-6-13(20)9-14(21)7-11/h1-3,6-9H,4-5,10H2
InChIKeyJUGWDDSUDJCMMO-UHFFFAOYSA-N
MW422.84 g/mol
LogP3.67
Rot. Bonds4

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

[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone (PubChem CID 42687971) has the molecular formula C18H13ClF2N4O2S and a molecular weight of 422.84 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]-(3,5-difluorophenyl)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]-(3,5-difluorophenyl)methanone
PubChem CID42687971
Molecular FormulaC18H13ClF2N4O2S
Molecular Weight422.84 g/mol
Exact Mass422.04
IUPAC Name[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCSc2nnc(COc3cccc(Cl)c3)n21
InChIInChI=1S/C18H13ClF2N4O2S/c19-12-2-1-3-15(8-12)27-10-16-22-23-18-25(16)24(4-5-28-18)17(26)11-6-13(20)9-14(21)7-11/h1-3,6-9H,4-5,10H2
InChIKeyJUGWDDSUDJCMMO-UHFFFAOYSA-N
XLogP3.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.67
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]-(3,5-difluorophenyl)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]-(3,5-difluorophenyl)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]-(3,5-difluorophenyl)methanone (CID 42687971) is [3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)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]-(3,5-difluorophenyl)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]-(3,5-difluorophenyl)methanone is O=C(c1cc(F)cc(F)c1)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]-(3,5-difluorophenyl)methanone?
The InChIKey is JUGWDDSUDJCMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O2S/c19-12-2-1-3-15(8-12)27-10-16-22-23-18-25(16)24(4-5-28-18)17(26)11-6-13(20)9-14(21)7-11/h1-3,6-9H,4-5,10H2.
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]-(3,5-difluorophenyl)methanone?
[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 422.84 g/mol, XLogP of 3.67, 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]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 42687971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).