(3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C9H12F3N3O2S — CID 97452840

IUPAC(3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCc1nc([C@@H]2CCS(=O)(=O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2S/c1-6-13-8(7-2-3-18(16,17)4-7)15(14-6)5-9(10,11)12/h7H,2-5H2,1H3/t7-/m1/s1
InChIKeyIRWXFFOZIPJDOU-SSDOTTSWSA-N
MW283.28 g/mol
LogP1.05
Rot. Bonds2

About (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

(3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 97452840) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID97452840
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name(3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCc1nc([C@@H]2CCS(=O)(=O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2S/c1-6-13-8(7-2-3-18(16,17)4-7)15(14-6)5-9(10,11)12/h7H,2-5H2,1H3/t7-/m1/s1
InChIKeyIRWXFFOZIPJDOU-SSDOTTSWSA-N
XLogP1.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 97452840) is (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cc1nc([C@@H]2CCS(=O)(=O)C2)n(CC(F)(F)F)n1.
What is the InChIKey of (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is IRWXFFOZIPJDOU-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-6-13-8(7-2-3-18(16,17)4-7)15(14-6)5-9(10,11)12/h7H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
(3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 283.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97452840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).