6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H21N5S — CID 71620592

IUPAC6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1
InChIInChI=1S/C17H21N5S/c1-2-7-12-21(11-6-1)13-10-15-20-22-16(18-19-17(22)23-15)14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyUQKDCBIQDZDFDT-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.27
Rot. Bonds4

About 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71620592) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71620592
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1
InChIInChI=1S/C17H21N5S/c1-2-7-12-21(11-6-1)13-10-15-20-22-16(18-19-17(22)23-15)14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyUQKDCBIQDZDFDT-UHFFFAOYSA-N
XLogP3.27
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71620592) is 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1.
What is the InChIKey of 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UQKDCBIQDZDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-2-7-12-21(11-6-1)13-10-15-20-22-16(18-19-17(22)23-15)14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2.
What are the key properties of 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 327.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)ethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71620592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).