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

C15H16F3N3O2S2 — CID 17469740

IUPAC3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16F3N3O2S2/c1-21-13(11-6-7-25(22,23)9-11)19-20-14(21)24-8-10-2-4-12(5-3-10)15(16,17)18/h2-5,11H,6-9H2,1H3
InChIKeyWUMUITFAMHQMLH-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.03
Rot. Bonds4

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

3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 17469740) has the molecular formula C15H16F3N3O2S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID17469740
Molecular FormulaC15H16F3N3O2S2
Molecular Weight391.44 g/mol
Exact Mass391.06
IUPAC Name3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16F3N3O2S2/c1-21-13(11-6-7-25(22,23)9-11)19-20-14(21)24-8-10-2-4-12(5-3-10)15(16,17)18/h2-5,11H,6-9H2,1H3
InChIKeyWUMUITFAMHQMLH-UHFFFAOYSA-N
XLogP3.03
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 17469740) is 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cn1c(SCc2ccc(C(F)(F)F)cc2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is WUMUITFAMHQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2S2/c1-21-13(11-6-7-25(22,23)9-11)19-20-14(21)24-8-10-2-4-12(5-3-10)15(16,17)18/h2-5,11H,6-9H2,1H3.
What are the key properties of 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 391.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 17469740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).