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

C13H12Cl2N4S — CID 706818

IUPAC6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2
InChIInChI=1S/C13H12Cl2N4S/c1-2-3-12-16-17-13-19(12)18-11(7-20-13)8-4-5-9(14)10(15)6-8/h4-6H,2-3,7H2,1H3
InChIKeyXNIOJOBLIKIUEH-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.90
Rot. Bonds3

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

6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 706818) has the molecular formula C13H12Cl2N4S and a molecular weight of 327.24 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID706818
Molecular FormulaC13H12Cl2N4S
Molecular Weight327.24 g/mol
Exact Mass326.02
IUPAC Name6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2
InChIInChI=1S/C13H12Cl2N4S/c1-2-3-12-16-17-13-19(12)18-11(7-20-13)8-4-5-9(14)10(15)6-8/h4-6H,2-3,7H2,1H3
InChIKeyXNIOJOBLIKIUEH-UHFFFAOYSA-N
XLogP3.90
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Related Compounds

5-[(3,4-dichlorobenzyl)thio]-3-methyl-1H-1,2,4-triazole
CID 734741
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3561246
6-(4-chlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 700710
6-(2,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4324409
(S)-1-(6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-2-methylpropan-1-amine hydrochloride
CID 24747670
3-(2-chlorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662686
6-(4-chlorophenyl)-3-isopropyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 2969534
6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 866338
6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24874046
6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028245
6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028246

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 706818) is 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is XNIOJOBLIKIUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4S/c1-2-3-12-16-17-13-19(12)18-11(7-20-13)8-4-5-9(14)10(15)6-8/h4-6H,2-3,7H2,1H3.
What are the key properties of 6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dichlorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 327.24 g/mol, XLogP of 3.90, 3 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-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 706818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).