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

C13H10ClN7S — CID 171988905

IUPAC6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1nnc2n1N=C(c1ccc(Cl)cc1)C(n1cncn1)S2
InChIInChI=1S/C13H10ClN7S/c1-8-17-18-13-21(8)19-11(9-2-4-10(14)5-3-9)12(22-13)20-7-15-6-16-20/h2-7,12H,1H3
InChIKeyCFVRKPORIIDLHT-UHFFFAOYSA-N
MW331.79 g/mol
LogP2.39
Rot. Bonds2

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

6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 171988905) has the molecular formula C13H10ClN7S and a molecular weight of 331.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID171988905
Molecular FormulaC13H10ClN7S
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC Name6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1nnc2n1N=C(c1ccc(Cl)cc1)C(n1cncn1)S2
InChIInChI=1S/C13H10ClN7S/c1-8-17-18-13-21(8)19-11(9-2-4-10(14)5-3-9)12(22-13)20-7-15-6-16-20/h2-7,12H,1H3
InChIKeyCFVRKPORIIDLHT-UHFFFAOYSA-N
XLogP2.39
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 171988905) is 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1nnc2n1N=C(c1ccc(Cl)cc1)C(n1cncn1)S2.
What is the InChIKey of 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is CFVRKPORIIDLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN7S/c1-8-17-18-13-21(8)19-11(9-2-4-10(14)5-3-9)12(22-13)20-7-15-6-16-20/h2-7,12H,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 331.79 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 171988905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).