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

C18H16N4S — CID 22582912

IUPAC3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)cc1
InChIInChI=1S/C18H16N4S/c1-12-7-9-14(10-8-12)16-11-23-18-20-19-17(22(18)21-16)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyURCUWNNWKSEGLC-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.92
Rot. Bonds2

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

3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 22582912) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID22582912
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)cc1
InChIInChI=1S/C18H16N4S/c1-12-7-9-14(10-8-12)16-11-23-18-20-19-17(22(18)21-16)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyURCUWNNWKSEGLC-UHFFFAOYSA-N
XLogP3.92
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 22582912) is 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is URCUWNNWKSEGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-12-7-9-14(10-8-12)16-11-23-18-20-19-17(22(18)21-16)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 320.42 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 22582912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).