3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H17Cl2N5S — CID 56593198

IUPAC3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cl)c(-c2nn3c(CN4CCCCCC4)nnc3s2)c1
InChIInChI=1S/C16H17Cl2N5S/c17-11-5-6-13(18)12(9-11)15-21-23-14(19-20-16(23)24-15)10-22-7-3-1-2-4-8-22/h5-6,9H,1-4,7-8,10H2
InChIKeyIFHCFLCEXVUUBT-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.54
Rot. Bonds3

About 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56593198) has the molecular formula C16H17Cl2N5S and a molecular weight of 382.32 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56593198
Molecular FormulaC16H17Cl2N5S
Molecular Weight382.32 g/mol
Exact Mass381.06
IUPAC Name3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cl)c(-c2nn3c(CN4CCCCCC4)nnc3s2)c1
InChIInChI=1S/C16H17Cl2N5S/c17-11-5-6-13(18)12(9-11)15-21-23-14(19-20-16(23)24-15)10-22-7-3-1-2-4-8-22/h5-6,9H,1-4,7-8,10H2
InChIKeyIFHCFLCEXVUUBT-UHFFFAOYSA-N
XLogP4.54
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56593198) is 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(Cl)c(-c2nn3c(CN4CCCCCC4)nnc3s2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IFHCFLCEXVUUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5S/c17-11-5-6-13(18)12(9-11)15-21-23-14(19-20-16(23)24-15)10-22-7-3-1-2-4-8-22/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56593198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).