(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

C16H12BrClN4OS2 — CID 3688374

IUPAC(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)c1ccc(Br)s1)S2
InChIInChI=1S/C16H12BrClN4OS2/c1-8-19-20-16-22(8)21-13(9-2-4-10(18)5-3-9)15(25-16)14(23)11-6-7-12(17)24-11/h2-7,13,15,21H,1H3
InChIKeyZMDZOXPOPUKTDL-UHFFFAOYSA-N
MW455.79 g/mol
LogP4.71
Rot. Bonds3

About (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (PubChem CID 3688374) has the molecular formula C16H12BrClN4OS2 and a molecular weight of 455.79 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
PubChem CID3688374
Molecular FormulaC16H12BrClN4OS2
Molecular Weight455.79 g/mol
Exact Mass453.93
IUPAC Name(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)c1ccc(Br)s1)S2
InChIInChI=1S/C16H12BrClN4OS2/c1-8-19-20-16-22(8)21-13(9-2-4-10(18)5-3-9)15(25-16)14(23)11-6-7-12(17)24-11/h2-7,13,15,21H,1H3
InChIKeyZMDZOXPOPUKTDL-UHFFFAOYSA-N
XLogP4.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.79
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The IUPAC name of (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (CID 3688374) is (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)c1ccc(Br)s1)S2.
What is the InChIKey of (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The InChIKey is ZMDZOXPOPUKTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4OS2/c1-8-19-20-16-22(8)21-13(9-2-4-10(18)5-3-9)15(25-16)14(23)11-6-7-12(17)24-11/h2-7,13,15,21H,1H3.
What are the key properties of (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone has a molecular weight of 455.79 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is sourced from PubChem (CID 3688374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).