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

C16H11ClN4S — CID 1235404

IUPAC3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H11ClN4S/c17-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(22-16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyBAHUKPLREPIXDN-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.10
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1235404) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1235404
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H11ClN4S/c17-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(22-16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyBAHUKPLREPIXDN-UHFFFAOYSA-N
XLogP4.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1235404) is 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BAHUKPLREPIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(22-16)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.81 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1235404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).