(3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C18H17F3N4O2S2 — CID 25474511

IUPAC(3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1Sc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C18H17F3N4O2S2/c1-25-16(8-11-6-7-29(26,27)10-11)23-24-17(25)28-14-9-15(18(19,20)21)22-13-5-3-2-4-12(13)14/h2-5,9,11H,6-8,10H2,1H3/t11-/m0/s1
InChIKeyNECHETUEZRZIIN-NSHDSACASA-N
MW442.49 g/mol
LogP3.51
Rot. Bonds4

About (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

(3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 25474511) has the molecular formula C18H17F3N4O2S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID25474511
Molecular FormulaC18H17F3N4O2S2
Molecular Weight442.49 g/mol
Exact Mass442.07
IUPAC Name(3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1Sc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C18H17F3N4O2S2/c1-25-16(8-11-6-7-29(26,27)10-11)23-24-17(25)28-14-9-15(18(19,20)21)22-13-5-3-2-4-12(13)14/h2-5,9,11H,6-8,10H2,1H3/t11-/m0/s1
InChIKeyNECHETUEZRZIIN-NSHDSACASA-N
XLogP3.51
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 25474511) is (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1Sc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is NECHETUEZRZIIN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F3N4O2S2/c1-25-16(8-11-6-7-29(26,27)10-11)23-24-17(25)28-14-9-15(18(19,20)21)22-13-5-3-2-4-12(13)14/h2-5,9,11H,6-8,10H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 442.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-methyl-5-[2-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 25474511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).