6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C21H14Cl2N4S2 — CID 51368446

IUPAC6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cccc(-c2nnc3n2N=C(c2ccc(-c4cc(Cl)ccc4Cl)s2)CS3)c1
InChIInChI=1S/C21H14Cl2N4S2/c1-12-3-2-4-13(9-12)20-24-25-21-27(20)26-17(11-28-21)19-8-7-18(29-19)15-10-14(22)5-6-16(15)23/h2-10H,11H2,1H3
InChIKeyYLQRMLLXJZPPPB-UHFFFAOYSA-N
MW457.41 g/mol
LogP6.65
Rot. Bonds3

About 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 51368446) has the molecular formula C21H14Cl2N4S2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID51368446
Molecular FormulaC21H14Cl2N4S2
Molecular Weight457.41 g/mol
Exact Mass456.00
IUPAC Name6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cccc(-c2nnc3n2N=C(c2ccc(-c4cc(Cl)ccc4Cl)s2)CS3)c1
InChIInChI=1S/C21H14Cl2N4S2/c1-12-3-2-4-13(9-12)20-24-25-21-27(20)26-17(11-28-21)19-8-7-18(29-19)15-10-14(22)5-6-16(15)23/h2-10H,11H2,1H3
InChIKeyYLQRMLLXJZPPPB-UHFFFAOYSA-N
XLogP6.65
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 51368446) is 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1cccc(-c2nnc3n2N=C(c2ccc(-c4cc(Cl)ccc4Cl)s2)CS3)c1.
What is the InChIKey of 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YLQRMLLXJZPPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4S2/c1-12-3-2-4-13(9-12)20-24-25-21-27(20)26-17(11-28-21)19-8-7-18(29-19)15-10-14(22)5-6-16(15)23/h2-10H,11H2,1H3.
What are the key properties of 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 457.41 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 51368446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).