6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H24N6OS — CID 127044476

IUPAC6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CC(C)C)cc1
InChIInChI=1S/C24H24N6OS/c1-15(2)13-21-22(17-9-11-18(31-3)12-10-17)29-30-23(27-28-24(30)32-21)20-14-19(25-26-20)16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,25,26)
InChIKeyDQADBSJRDGCWQF-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.12
Rot. Bonds6

About 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127044476) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127044476
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CC(C)C)cc1
InChIInChI=1S/C24H24N6OS/c1-15(2)13-21-22(17-9-11-18(31-3)12-10-17)29-30-23(27-28-24(30)32-21)20-14-19(25-26-20)16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,25,26)
InChIKeyDQADBSJRDGCWQF-UHFFFAOYSA-N
XLogP5.12
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127044476) is 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CC(C)C)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is DQADBSJRDGCWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-15(2)13-21-22(17-9-11-18(31-3)12-10-17)29-30-23(27-28-24(30)32-21)20-14-19(25-26-20)16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,25,26).
What are the key properties of 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 444.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-7-(2-methylpropyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127044476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).