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

C14H14Cl2N4O3S — CID 42688059

IUPAC1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21
InChIInChI=1S/C14H14Cl2N4O3S/c1-22-8-13(21)19-4-5-24-14-18-17-12(20(14)19)7-23-11-6-9(15)2-3-10(11)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyYEGUICROGLKBFJ-UHFFFAOYSA-N
MW389.26 g/mol
LogP2.38
Rot. Bonds5

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

1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone (PubChem CID 42688059) has the molecular formula C14H14Cl2N4O3S and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone
PubChem CID42688059
Molecular FormulaC14H14Cl2N4O3S
Molecular Weight389.26 g/mol
Exact Mass388.02
IUPAC Name1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21
InChIInChI=1S/C14H14Cl2N4O3S/c1-22-8-13(21)19-4-5-24-14-18-17-12(20(14)19)7-23-11-6-9(15)2-3-10(11)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyYEGUICROGLKBFJ-UHFFFAOYSA-N
XLogP2.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone (CID 42688059) is 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone is COCC(=O)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21.
What is the InChIKey of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone?
The InChIKey is YEGUICROGLKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O3S/c1-22-8-13(21)19-4-5-24-14-18-17-12(20(14)19)7-23-11-6-9(15)2-3-10(11)16/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone?
1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone has a molecular weight of 389.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 42688059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).