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

C15H16Cl2N4S — CID 7303101

IUPAC6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCCCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C15H16Cl2N4S/c1-2-3-4-5-14-18-19-15-21(14)20-13(9-22-15)11-7-6-10(16)8-12(11)17/h6-8H,2-5,9H2,1H3
InChIKeyWNNFZXNJMOQLSA-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.68
Rot. Bonds5

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

6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7303101) has the molecular formula C15H16Cl2N4S and a molecular weight of 355.29 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID7303101
Molecular FormulaC15H16Cl2N4S
Molecular Weight355.29 g/mol
Exact Mass354.05
IUPAC Name6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCCCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C15H16Cl2N4S/c1-2-3-4-5-14-18-19-15-21(14)20-13(9-22-15)11-7-6-10(16)8-12(11)17/h6-8H,2-5,9H2,1H3
InChIKeyWNNFZXNJMOQLSA-UHFFFAOYSA-N
XLogP4.68
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7303101) is 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCCCCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2.
What is the InChIKey of 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is WNNFZXNJMOQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4S/c1-2-3-4-5-14-18-19-15-21(14)20-13(9-22-15)11-7-6-10(16)8-12(11)17/h6-8H,2-5,9H2,1H3.
What are the key properties of 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 355.29 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7303101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).