3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H17N7S — CID 11811143

IUPAC3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(-n2nnc(-c3nnc4n3N=C(c3ccccc3)CS4)c2C)cc1
InChIInChI=1S/C20H17N7S/c1-13-8-10-16(11-9-13)26-14(2)18(21-25-26)19-22-23-20-27(19)24-17(12-28-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyIABBMNXBUWAAQX-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.50
Rot. Bonds3

About 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 11811143) has the molecular formula C20H17N7S and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID11811143
Molecular FormulaC20H17N7S
Molecular Weight387.47 g/mol
Exact Mass387.13
IUPAC Name3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(-n2nnc(-c3nnc4n3N=C(c3ccccc3)CS4)c2C)cc1
InChIInChI=1S/C20H17N7S/c1-13-8-10-16(11-9-13)26-14(2)18(21-25-26)19-22-23-20-27(19)24-17(12-28-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyIABBMNXBUWAAQX-UHFFFAOYSA-N
XLogP3.50
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 11811143) is 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(-n2nnc(-c3nnc4n3N=C(c3ccccc3)CS4)c2C)cc1.
What is the InChIKey of 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IABBMNXBUWAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7S/c1-13-8-10-16(11-9-13)26-14(2)18(21-25-26)19-22-23-20-27(19)24-17(12-28-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 387.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 11811143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).