N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C25H22ClN5O2S — CID 17132186

About N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17132186) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• PubChem CID: 17132186
• Molecular Formula: C25H22ClN5O2S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.12
• IUPAC Name: N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• SMILES: Cc1ccc(C2Nn3c(COc4ccccc4)nnc3SC2C(=O)Nc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C25H22ClN5O2S/c1-16-10-12-17(13-11-16)22-23(24(32)27-19-7-5-6-18(26)14-19)34-25-29-28-21(31(25)30-22)15-33-20-8-3-2-4-9-20/h2-14,22-23,30H,15H2,1H3,(H,27,32)
• InChIKey: PFILKGGLGOBHIH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17132186) is N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1ccc(C2Nn3c(COc4ccccc4)nnc3SC2C(=O)Nc2cccc(Cl)c2)cc1.

What is the InChIKey of N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The InChIKey is PFILKGGLGOBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-10-12-17(13-11-16)22-23(24(32)27-19-7-5-6-18(26)14-19)34-25-29-28-21(31(25)30-22)15-33-20-8-3-2-4-9-20/h2-14,22-23,30H,15H2,1H3,(H,27,32).

What are the key properties of N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17132186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).