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

C16H11ClN4S — CID 736615

IUPAC3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C16H11ClN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNVQHPQIKJXYCFZ-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.96
Rot. Bonds2

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

3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 736615) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID736615
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C16H11ClN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNVQHPQIKJXYCFZ-UHFFFAOYSA-N
XLogP3.96
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 736615) is 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NVQHPQIKJXYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 326.81 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).