3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide

C8H10ClN3O2S — CID 130935303

IUPAC3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(n2c(Cl)nnc2C2CC2)C1
InChIInChI=1S/C8H10ClN3O2S/c9-8-11-10-7(5-1-2-5)12(8)6-3-15(13,14)4-6/h5-6H,1-4H2
InChIKeyABKCCZLMPOLVOA-UHFFFAOYSA-N
MW247.71 g/mol
LogP0.78
Rot. Bonds2

About 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide

3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide (PubChem CID 130935303) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide
PubChem CID130935303
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(n2c(Cl)nnc2C2CC2)C1
InChIInChI=1S/C8H10ClN3O2S/c9-8-11-10-7(5-1-2-5)12(8)6-3-15(13,14)4-6/h5-6H,1-4H2
InChIKeyABKCCZLMPOLVOA-UHFFFAOYSA-N
XLogP0.78
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 50.78
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-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide?
The IUPAC name of 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide (CID 130935303) is 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide?
The canonical SMILES for 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide is O=S1(=O)CC(n2c(Cl)nnc2C2CC2)C1.
What is the InChIKey of 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide?
The InChIKey is ABKCCZLMPOLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c9-8-11-10-7(5-1-2-5)12(8)6-3-15(13,14)4-6/h5-6H,1-4H2.
What are the key properties of 3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide?
3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide has a molecular weight of 247.71 g/mol, XLogP of 0.78, 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-cyclopropyl-1,2,4-triazol-4-yl)thietane 1,1-dioxide is sourced from PubChem (CID 130935303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).