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

C19H17ClN4OS — CID 4595040

IUPAC[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2Sc3nnc(C)n3NC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClN4OS/c1-11-3-5-14(6-4-11)17(25)18-16(13-7-9-15(20)10-8-13)23-24-12(2)21-22-19(24)26-18/h3-10,16,18,23H,1-2H3
InChIKeyUDVQENLXORFJHN-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.19
Rot. Bonds3

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

[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone (PubChem CID 4595040) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone
PubChem CID4595040
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2Sc3nnc(C)n3NC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClN4OS/c1-11-3-5-14(6-4-11)17(25)18-16(13-7-9-15(20)10-8-13)23-24-12(2)21-22-19(24)26-18/h3-10,16,18,23H,1-2H3
InChIKeyUDVQENLXORFJHN-UHFFFAOYSA-N
XLogP4.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone?
The IUPAC name of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone (CID 4595040) is [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2Sc3nnc(C)n3NC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone?
The InChIKey is UDVQENLXORFJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-11-3-5-14(6-4-11)17(25)18-16(13-7-9-15(20)10-8-13)23-24-12(2)21-22-19(24)26-18/h3-10,16,18,23H,1-2H3.
What are the key properties of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone?
[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone has a molecular weight of 384.89 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 4595040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).