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

C16H10Cl2N4S — CID 4308361

IUPAC6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(-c2nnc3n2N=C(c2cccc(Cl)c2)CS3)cc1
InChIInChI=1S/C16H10Cl2N4S/c17-12-6-4-10(5-7-12)15-19-20-16-22(15)21-14(9-23-16)11-2-1-3-13(18)8-11/h1-8H,9H2
InChIKeyUAATVVSFMPPQAO-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.61
Rot. Bonds2

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

6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4308361) has the molecular formula C16H10Cl2N4S and a molecular weight of 361.26 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4308361
Molecular FormulaC16H10Cl2N4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Name6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(-c2nnc3n2N=C(c2cccc(Cl)c2)CS3)cc1
InChIInChI=1S/C16H10Cl2N4S/c17-12-6-4-10(5-7-12)15-19-20-16-22(15)21-14(9-23-16)11-2-1-3-13(18)8-11/h1-8H,9H2
InChIKeyUAATVVSFMPPQAO-UHFFFAOYSA-N
XLogP4.61
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4308361) is 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(-c2nnc3n2N=C(c2cccc(Cl)c2)CS3)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is UAATVVSFMPPQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4S/c17-12-6-4-10(5-7-12)15-19-20-16-22(15)21-14(9-23-16)11-2-1-3-13(18)8-11/h1-8H,9H2.
What are the key properties of 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 361.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4308361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).