3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C21H14Cl2N4OS — CID 5056837

IUPAC3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(-c2ccc(C3=CSc4nnc(Cc5ccccc5)n4N3)o2)cc1Cl
InChIInChI=1S/C21H14Cl2N4OS/c22-15-7-6-14(11-16(15)23)18-8-9-19(28-18)17-12-29-21-25-24-20(27(21)26-17)10-13-4-2-1-3-5-13/h1-9,11-12,26H,10H2
InChIKeyDOLNLKTXRVFAGQ-UHFFFAOYSA-N
MW441.34 g/mol
LogP6.08
Rot. Bonds4

About 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 5056837) has the molecular formula C21H14Cl2N4OS and a molecular weight of 441.34 g/mol. Its IUPAC name is 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID5056837
Molecular FormulaC21H14Cl2N4OS
Molecular Weight441.34 g/mol
Exact Mass440.03
IUPAC Name3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(-c2ccc(C3=CSc4nnc(Cc5ccccc5)n4N3)o2)cc1Cl
InChIInChI=1S/C21H14Cl2N4OS/c22-15-7-6-14(11-16(15)23)18-8-9-19(28-18)17-12-29-21-25-24-20(27(21)26-17)10-13-4-2-1-3-5-13/h1-9,11-12,26H,10H2
InChIKeyDOLNLKTXRVFAGQ-UHFFFAOYSA-N
XLogP6.08
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 5056837) is 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(-c2ccc(C3=CSc4nnc(Cc5ccccc5)n4N3)o2)cc1Cl.
What is the InChIKey of 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is DOLNLKTXRVFAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4OS/c22-15-7-6-14(11-16(15)23)18-8-9-19(28-18)17-12-29-21-25-24-20(27(21)26-17)10-13-4-2-1-3-5-13/h1-9,11-12,26H,10H2.
What are the key properties of 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 441.34 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 5056837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).