4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol

C17H14N4O2S — CID 938237

IUPAC4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
SMILESCc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIInChI=1S/C17H14N4O2S/c1-10-4-2-3-5-12(10)16-18-19-17-21(16)20-13(9-24-17)11-6-7-14(22)15(23)8-11/h2-8,22-23H,9H2,1H3
InChIKeySTOFVIDUHNVWMY-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.02
Rot. Bonds2

About 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol

4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol (PubChem CID 938237) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
PubChem CID938237
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
SMILESCc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIInChI=1S/C17H14N4O2S/c1-10-4-2-3-5-12(10)16-18-19-17-21(16)20-13(9-24-17)11-6-7-14(22)15(23)8-11/h2-8,22-23H,9H2,1H3
InChIKeySTOFVIDUHNVWMY-UHFFFAOYSA-N
XLogP3.02
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662965
6-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3435529
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3492181
6-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3548051
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
triazolothiadiazine, 5D
CID 17757132
Triazolothiadiazine, 38
CID 44143463
6-(4-methoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 935803
6-[6-(3-Methoxyphenyl)-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-ylidene]-1-cyclohexa-2,4-dienone
CID 3244396
triazolothiadiazine, 7G
CID 17757148
triazolothiadiazine, 5K
CID 135750254

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol (CID 938237) is 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol is Cc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2.
What is the InChIKey of 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The InChIKey is STOFVIDUHNVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-10-4-2-3-5-12(10)16-18-19-17-21(16)20-13(9-24-17)11-6-7-14(22)15(23)8-11/h2-8,22-23H,9H2,1H3.
What are the key properties of 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol has a molecular weight of 338.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 938237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).