5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole

C9H12Cl3N3S — CID 54220131

IUPAC5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESClC(Cl)(Cl)c1nsc(N2CCCCCC2)n1
InChIInChI=1S/C9H12Cl3N3S/c10-9(11,12)7-13-8(16-14-7)15-5-3-1-2-4-6-15/h1-6H2
InChIKeyQBZMXRRGUZWXTN-UHFFFAOYSA-N
MW300.64 g/mol
LogP3.75
Rot. Bonds1

About 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole

5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole (PubChem CID 54220131) has the molecular formula C9H12Cl3N3S and a molecular weight of 300.64 g/mol. Its IUPAC name is 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole
PubChem CID54220131
Molecular FormulaC9H12Cl3N3S
Molecular Weight300.64 g/mol
Exact Mass298.98
IUPAC Name5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESClC(Cl)(Cl)c1nsc(N2CCCCCC2)n1
InChIInChI=1S/C9H12Cl3N3S/c10-9(11,12)7-13-8(16-14-7)15-5-3-1-2-4-6-15/h1-6H2
InChIKeyQBZMXRRGUZWXTN-UHFFFAOYSA-N
XLogP3.75
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole (CID 54220131) is 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole is ClC(Cl)(Cl)c1nsc(N2CCCCCC2)n1.
What is the InChIKey of 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole?
The InChIKey is QBZMXRRGUZWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3N3S/c10-9(11,12)7-13-8(16-14-7)15-5-3-1-2-4-6-15/h1-6H2.
What are the key properties of 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole?
5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole has a molecular weight of 300.64 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 54220131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).