5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one

C22H20N6O2S — CID 11669192

IUPAC5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C2CC(c3ccc(-n4nc(C)oc4=O)cc3)=Nn3c(C)nnc3S2)cc1
InChIInChI=1S/C22H20N6O2S/c1-13-4-6-17(7-5-13)20-12-19(26-27-14(2)23-24-21(27)31-20)16-8-10-18(11-9-16)28-22(29)30-15(3)25-28/h4-11,20H,12H2,1-3H3
InChIKeyZBDINXSORIQQKM-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.83
Rot. Bonds3

About 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one

5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 11669192) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one
PubChem CID11669192
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C2CC(c3ccc(-n4nc(C)oc4=O)cc3)=Nn3c(C)nnc3S2)cc1
InChIInChI=1S/C22H20N6O2S/c1-13-4-6-17(7-5-13)20-12-19(26-27-14(2)23-24-21(27)31-20)16-8-10-18(11-9-16)28-22(29)30-15(3)25-28/h4-11,20H,12H2,1-3H3
InChIKeyZBDINXSORIQQKM-UHFFFAOYSA-N
XLogP3.83
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 11553328
5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916637
6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45129577
6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
CID 54753801
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508
(7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 27556857
(5R)-2,5-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 699857
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11811143
(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
CID 763702
6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 90481590

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one (CID 11669192) is 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one is Cc1ccc(C2CC(c3ccc(-n4nc(C)oc4=O)cc3)=Nn3c(C)nnc3S2)cc1.
What is the InChIKey of 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is ZBDINXSORIQQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13-4-6-17(7-5-13)20-12-19(26-27-14(2)23-24-21(27)31-20)16-8-10-18(11-9-16)28-22(29)30-15(3)25-28/h4-11,20H,12H2,1-3H3.
What are the key properties of 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one?
5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 432.51 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[3-methyl-8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 11669192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).