3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide

C13H14ClN3O2S — CID 63915756

IUPAC3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(Cl)nnc2-c2ccccc2)C1
InChIInChI=1S/C13H14ClN3O2S/c14-13-16-15-12(10-5-2-1-3-6-10)17(13)11-7-4-8-20(18,19)9-11/h1-3,5-6,11H,4,7-9H2
InChIKeyHYUREBIFQCWTAS-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.35
Rot. Bonds2

About 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide

3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide (PubChem CID 63915756) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide
PubChem CID63915756
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(Cl)nnc2-c2ccccc2)C1
InChIInChI=1S/C13H14ClN3O2S/c14-13-16-15-12(10-5-2-1-3-6-10)17(13)11-7-4-8-20(18,19)9-11/h1-3,5-6,11H,4,7-9H2
InChIKeyHYUREBIFQCWTAS-UHFFFAOYSA-N
XLogP2.35
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide (CID 63915756) is 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide is O=S1(=O)CCCC(n2c(Cl)nnc2-c2ccccc2)C1.
What is the InChIKey of 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide?
The InChIKey is HYUREBIFQCWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-13-16-15-12(10-5-2-1-3-6-10)17(13)11-7-4-8-20(18,19)9-11/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide?
3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide has a molecular weight of 311.79 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)thiane 1,1-dioxide is sourced from PubChem (CID 63915756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).