6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H11ClN4S — CID 2040180

IUPAC6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1nnc2sc(-c3ccccc3Cl)nn12
InChIInChI=1S/C12H11ClN4S/c1-7(2)10-14-15-12-17(10)16-11(18-12)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyIGSILNSJJOTBSQ-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.63
Rot. Bonds2

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

6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2040180) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2040180
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1nnc2sc(-c3ccccc3Cl)nn12
InChIInChI=1S/C12H11ClN4S/c1-7(2)10-14-15-12-17(10)16-11(18-12)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyIGSILNSJJOTBSQ-UHFFFAOYSA-N
XLogP3.63
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2040180) is 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1nnc2sc(-c3ccccc3Cl)nn12.
What is the InChIKey of 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IGSILNSJJOTBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-7(2)10-14-15-12-17(10)16-11(18-12)8-5-3-4-6-9(8)13/h3-7H,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 278.77 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2040180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).