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

C18H16N4S — CID 7295443

IUPAC6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C18H16N4S/c1-2-13-8-10-14(11-9-13)16-12-23-18-20-19-17(22(18)21-16)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3
InChIKeyVDQRNHMYSPTECI-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.87
Rot. Bonds3

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

6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7295443) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID7295443
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C18H16N4S/c1-2-13-8-10-14(11-9-13)16-12-23-18-20-19-17(22(18)21-16)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3
InChIKeyVDQRNHMYSPTECI-UHFFFAOYSA-N
XLogP3.87
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7295443) is 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VDQRNHMYSPTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-2-13-8-10-14(11-9-13)16-12-23-18-20-19-17(22(18)21-16)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3.
What are the key properties of 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 320.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7295443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).