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

C12H10Cl2N4S — CID 706775

IUPAC6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2
InChIInChI=1S/C12H10Cl2N4S/c1-2-11-15-16-12-18(11)17-10(6-19-12)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3
InChIKeyVDJHBUUUKISBOF-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.51
Rot. Bonds2

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

6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 706775) has the molecular formula C12H10Cl2N4S and a molecular weight of 313.21 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID706775
Molecular FormulaC12H10Cl2N4S
Molecular Weight313.21 g/mol
Exact Mass312.00
IUPAC Name6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2
InChIInChI=1S/C12H10Cl2N4S/c1-2-11-15-16-12-18(11)17-10(6-19-12)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3
InChIKeyVDJHBUUUKISBOF-UHFFFAOYSA-N
XLogP3.51
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 706775) is 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VDJHBUUUKISBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4S/c1-2-11-15-16-12-18(11)17-10(6-19-12)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3.
What are the key properties of 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 313.21 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 706775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).