[(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone

C24H15Cl3F2N4O2S — CID 2428492

About [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone

[(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 2428492) has the molecular formula C24H15Cl3F2N4O2S and a molecular weight of 567.83 g/mol. Its IUPAC name is [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone
• PubChem CID: 2428492
• Molecular Formula: C24H15Cl3F2N4O2S
• Molecular Weight: 567.83 g/mol
• Exact Mass: 565.99
• IUPAC Name: [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone
• SMILES: O=C(c1ccc(OC(F)F)cc1)[C@@H]1Sc2nnc(-c3ccc(Cl)cc3Cl)n2N[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl3F2N4O2S/c25-14-5-1-12(2-6-14)19-21(20(34)13-3-8-16(9-4-13)35-23(28)29)36-24-31-30-22(33(24)32-19)17-10-7-15(26)11-18(17)27/h1-11,19,21,23,32H/t19-,21+/m0/s1
• InChIKey: NZONKEJATKDZCO-PZJWPPBQSA-N
• XLogP: 7.15
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.83
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone?

The IUPAC name of [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 2428492) is [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone.

What is the SMILES notation for [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone?

The canonical SMILES for [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)F)cc1)[C@@H]1Sc2nnc(-c3ccc(Cl)cc3Cl)n2N[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone?

The InChIKey is NZONKEJATKDZCO-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H15Cl3F2N4O2S/c25-14-5-1-12(2-6-14)19-21(20(34)13-3-8-16(9-4-13)35-23(28)29)36-24-31-30-22(33(24)32-19)17-10-7-15(26)11-18(17)27/h1-11,19,21,23,32H/t19-,21+/m0/s1.

What are the key properties of [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone?

[(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 567.83 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 2428492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).