1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone

C23H20N6O2S — CID 121485604

IUPAC1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n(C(C)=O)n3)SC2C)cc1
InChIInChI=1S/C23H20N6O2S/c1-14-21(17-9-11-18(31-3)12-10-17)27-29-22(24-25-23(29)32-14)19-13-20(28(26-19)15(2)30)16-7-5-4-6-8-16/h4-14H,1-3H3
InChIKeyJWCGIIHKDWOTGV-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.22
Rot. Bonds4

About 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone

1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone (PubChem CID 121485604) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone
PubChem CID121485604
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n(C(C)=O)n3)SC2C)cc1
InChIInChI=1S/C23H20N6O2S/c1-14-21(17-9-11-18(31-3)12-10-17)27-29-22(24-25-23(29)32-14)19-13-20(28(26-19)15(2)30)16-7-5-4-6-8-16/h4-14H,1-3H3
InChIKeyJWCGIIHKDWOTGV-UHFFFAOYSA-N
XLogP4.22
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
(7R)-3-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 39965905
[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
CID 118529484
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
CID 121485598
tert-butyl 3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carboxylate
CID 122417961
6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 162678475
7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127044630
2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763091
(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669836
(7S)-3-(3,4-dimethoxyphenyl)-6-(2-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669793
(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone (CID 121485604) is 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone is COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n(C(C)=O)n3)SC2C)cc1.
What is the InChIKey of 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone?
The InChIKey is JWCGIIHKDWOTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-14-21(17-9-11-18(31-3)12-10-17)27-29-22(24-25-23(29)32-14)19-13-20(28(26-19)15(2)30)16-7-5-4-6-8-16/h4-14H,1-3H3.
What are the key properties of 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone?
1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone has a molecular weight of 444.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-phenylpyrazol-1-yl]ethanone is sourced from PubChem (CID 121485604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).