3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

C18H13ClN4S — CID 23741442

IUPAC3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESClc1ccc(C2=CC=Nn3c(Cc4ccccc4)nnc3S2)cc1
InChIInChI=1S/C18H13ClN4S/c19-15-8-6-14(7-9-15)16-10-11-20-23-17(21-22-18(23)24-16)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyBRCOGGLBJOHJHB-UHFFFAOYSA-N
MW352.85 g/mol
LogP4.50
Rot. Bonds3

About 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (PubChem CID 23741442) has the molecular formula C18H13ClN4S and a molecular weight of 352.85 g/mol. Its IUPAC name is 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.

Molecular Properties

Compound Name3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
PubChem CID23741442
Molecular FormulaC18H13ClN4S
Molecular Weight352.85 g/mol
Exact Mass352.05
IUPAC Name3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESClc1ccc(C2=CC=Nn3c(Cc4ccccc4)nnc3S2)cc1
InChIInChI=1S/C18H13ClN4S/c19-15-8-6-14(7-9-15)16-10-11-20-23-17(21-22-18(23)24-16)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyBRCOGGLBJOHJHB-UHFFFAOYSA-N
XLogP4.50
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The IUPAC name of 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (CID 23741442) is 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.
What is the SMILES notation for 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The canonical SMILES for 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is Clc1ccc(C2=CC=Nn3c(Cc4ccccc4)nnc3S2)cc1.
What is the InChIKey of 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The InChIKey is BRCOGGLBJOHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4S/c19-15-8-6-14(7-9-15)16-10-11-20-23-17(21-22-18(23)24-16)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine has a molecular weight of 352.85 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is sourced from PubChem (CID 23741442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).