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

C16H18IN5S — CID 56736863

IUPAC3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESIc1cccc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1
InChIInChI=1S/C16H18IN5S/c17-13-7-5-6-12(10-13)15-20-22-14(18-19-16(22)23-15)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2
InChIKeyJDWABETXSITHSN-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.83
Rot. Bonds3

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

3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56736863) has the molecular formula C16H18IN5S and a molecular weight of 439.33 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56736863
Molecular FormulaC16H18IN5S
Molecular Weight439.33 g/mol
Exact Mass439.03
IUPAC Name3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESIc1cccc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1
InChIInChI=1S/C16H18IN5S/c17-13-7-5-6-12(10-13)15-20-22-14(18-19-16(22)23-15)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2
InChIKeyJDWABETXSITHSN-UHFFFAOYSA-N
XLogP3.83
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56736863) is 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Ic1cccc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JDWABETXSITHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5S/c17-13-7-5-6-12(10-13)15-20-22-14(18-19-16(22)23-15)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 439.33 g/mol, XLogP of 3.83, 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-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56736863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).