[(6R,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 2428494

IUPAC[(6R,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
SMILESO=C(c1ccc(OC(F)F)cc1)[C@@H]1Sc2nnc(-c3ccc(Cl)cc3Cl)n2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=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-/m1/s1
InChIKeyNZONKEJATKDZCO-TZIWHRDSSA-N
MW567.83 g/mol
LogP7.15
Rot. Bonds6

About [(6R,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

[(6R,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 2428494) has the molecular formula C24H15Cl3F2N4O2S and a molecular weight of 567.83 g/mol. Its IUPAC name is [(6R,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[(6R,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 CID2428494
Molecular FormulaC24H15Cl3F2N4O2S
Molecular Weight567.83 g/mol
Exact Mass565.99
IUPAC Name[(6R,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
SMILESO=C(c1ccc(OC(F)F)cc1)[C@@H]1Sc2nnc(-c3ccc(Cl)cc3Cl)n2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=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-/m1/s1
InChIKeyNZONKEJATKDZCO-TZIWHRDSSA-N
XLogP7.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,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 [(6R,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 2428494) is [(6R,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 [(6R,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 [(6R,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 [(6R,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-TZIWHRDSSA-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-/m1/s1.
What are the key properties of [(6R,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?
[(6R,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 [(6R,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 2428494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).