6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H14N4S — CID 936178

IUPAC6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C17H14N4S/c1-12-7-9-13(10-8-12)15-11-22-17-19-18-16(21(17)20-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyBCFNYFBNNUKZQO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.61
Rot. Bonds2

About 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 936178) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID936178
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C17H14N4S/c1-12-7-9-13(10-8-12)15-11-22-17-19-18-16(21(17)20-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyBCFNYFBNNUKZQO-UHFFFAOYSA-N
XLogP3.61
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 936178) is 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BCFNYFBNNUKZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-12-7-9-13(10-8-12)15-11-22-17-19-18-16(21(17)20-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 306.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 936178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).