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

C14H14F3N3O2S — CID 97127725

IUPAC(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(-c2ccccc2C(F)(F)F)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H14F3N3O2S/c1-9-18-13(11-4-2-3-5-12(11)14(15,16)17)20(19-9)10-6-7-23(21,22)8-10/h2-5,10H,6-8H2,1H3/t10-/m0/s1
InChIKeyXQVDWZORQYILTM-JTQLQIEISA-N
MW345.35 g/mol
LogP2.63
Rot. Bonds2

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

(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97127725) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97127725
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(-c2ccccc2C(F)(F)F)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H14F3N3O2S/c1-9-18-13(11-4-2-3-5-12(11)14(15,16)17)20(19-9)10-6-7-23(21,22)8-10/h2-5,10H,6-8H2,1H3/t10-/m0/s1
InChIKeyXQVDWZORQYILTM-JTQLQIEISA-N
XLogP2.63
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97127725) is (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1nc(-c2ccccc2C(F)(F)F)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is XQVDWZORQYILTM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-9-18-13(11-4-2-3-5-12(11)14(15,16)17)20(19-9)10-6-7-23(21,22)8-10/h2-5,10H,6-8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 345.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97127725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).