5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine

C6H8Cl3N3S — CID 174928081

IUPAC5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCC(Cl)(Cl)Cl)s1
InChIInChI=1S/C6H8Cl3N3S/c7-6(8,9)3-1-2-4-11-12-5(10)13-4/h1-3H2,(H2,10,12)
InChIKeyBZVLEISWPAJEQE-UHFFFAOYSA-N
MW260.58 g/mol
LogP2.81
Rot. Bonds3

About 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine

5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine (PubChem CID 174928081) has the molecular formula C6H8Cl3N3S and a molecular weight of 260.58 g/mol. Its IUPAC name is 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine
PubChem CID174928081
Molecular FormulaC6H8Cl3N3S
Molecular Weight260.58 g/mol
Exact Mass258.95
IUPAC Name5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCC(Cl)(Cl)Cl)s1
InChIInChI=1S/C6H8Cl3N3S/c7-6(8,9)3-1-2-4-11-12-5(10)13-4/h1-3H2,(H2,10,12)
InChIKeyBZVLEISWPAJEQE-UHFFFAOYSA-N
XLogP2.81
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine (CID 174928081) is 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(CCCC(Cl)(Cl)Cl)s1.
What is the InChIKey of 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BZVLEISWPAJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3N3S/c7-6(8,9)3-1-2-4-11-12-5(10)13-4/h1-3H2,(H2,10,12).
What are the key properties of 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine?
5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 260.58 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trichlorobutyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 174928081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).