3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H13ClN4S — CID 56761241

IUPAC3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1Cc1nnc2sc(C3CCC3)nn12
InChIInChI=1S/C14H13ClN4S/c15-11-7-2-1-4-10(11)8-12-16-17-14-19(12)18-13(20-14)9-5-3-6-9/h1-2,4,7,9H,3,5-6,8H2
InChIKeyDBLTXEXRHIXENJ-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.70
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56761241) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56761241
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1Cc1nnc2sc(C3CCC3)nn12
InChIInChI=1S/C14H13ClN4S/c15-11-7-2-1-4-10(11)8-12-16-17-14-19(12)18-13(20-14)9-5-3-6-9/h1-2,4,7,9H,3,5-6,8H2
InChIKeyDBLTXEXRHIXENJ-UHFFFAOYSA-N
XLogP3.70
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56761241) is 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1Cc1nnc2sc(C3CCC3)nn12.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DBLTXEXRHIXENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c15-11-7-2-1-4-10(11)8-12-16-17-14-19(12)18-13(20-14)9-5-3-6-9/h1-2,4,7,9H,3,5-6,8H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 304.81 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56761241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).