4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione

C6H11AlFN3S2 — CID 158538730

IUPAC4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione
SMILESCn1c(=S)n([AlH2])c(=S)n1CCCF
InChIInChI=1S/C6H10FN3S2.Al.2H/c1-9-5(11)8-6(12)10(9)4-2-3-7;;;/h2-4H2,1H3,(H,8,11,12);;;/q;+1;;/p-1
InChIKeyHOGKNBIHHMFZAK-UHFFFAOYSA-M
MW235.29 g/mol
LogP0.84
Rot. Bonds3

About 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione

4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione (PubChem CID 158538730) has the molecular formula C6H11AlFN3S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione
PubChem CID158538730
Molecular FormulaC6H11AlFN3S2
Molecular Weight235.29 g/mol
Exact Mass235.02
IUPAC Name4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione
SMILESCn1c(=S)n([AlH2])c(=S)n1CCCF
InChIInChI=1S/C6H10FN3S2.Al.2H/c1-9-5(11)8-6(12)10(9)4-2-3-7;;;/h2-4H2,1H3,(H,8,11,12);;;/q;+1;;/p-1
InChIKeyHOGKNBIHHMFZAK-UHFFFAOYSA-M
XLogP0.84
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione (CID 158538730) is 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione is Cn1c(=S)n([AlH2])c(=S)n1CCCF.
What is the InChIKey of 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione?
The InChIKey is HOGKNBIHHMFZAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10FN3S2.Al.2H/c1-9-5(11)8-6(12)10(9)4-2-3-7;;;/h2-4H2,1H3,(H,8,11,12);;;/q;+1;;/p-1.
What are the key properties of 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione?
4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione has a molecular weight of 235.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-alumanyl-1-(3-fluoropropyl)-2-methyl-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 158538730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).