3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C7H10ClN3O2S — CID 115338662

IUPAC3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2n[nH]c(CCl)n2)C1
InChIInChI=1S/C7H10ClN3O2S/c8-3-6-9-7(11-10-6)5-1-2-14(12,13)4-5/h5H,1-4H2,(H,9,10,11)
InChIKeyKKOMDILXHJGVII-UHFFFAOYSA-N
MW235.70 g/mol
LogP0.45
Rot. Bonds2

About 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 115338662) has the molecular formula C7H10ClN3O2S and a molecular weight of 235.70 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID115338662
Molecular FormulaC7H10ClN3O2S
Molecular Weight235.70 g/mol
Exact Mass235.02
IUPAC Name3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2n[nH]c(CCl)n2)C1
InChIInChI=1S/C7H10ClN3O2S/c8-3-6-9-7(11-10-6)5-1-2-14(12,13)4-5/h5H,1-4H2,(H,9,10,11)
InChIKeyKKOMDILXHJGVII-UHFFFAOYSA-N
XLogP0.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 50.45
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 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 115338662) is 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2n[nH]c(CCl)n2)C1.
What is the InChIKey of 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is KKOMDILXHJGVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2S/c8-3-6-9-7(11-10-6)5-1-2-14(12,13)4-5/h5H,1-4H2,(H,9,10,11).
What are the key properties of 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 235.70 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-1H-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 115338662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).