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

C13H14F3N5O2S2 — CID 46570858

IUPAC3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5O2S2/c1-21-10(6-8-3-5-25(22,23)7-8)19-20-12(21)24-11-17-4-2-9(18-11)13(14,15)16/h2,4,8H,3,5-7H2,1H3
InChIKeyFRNNDXSPSWPUAN-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.75
Rot. Bonds4

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

3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 46570858) has the molecular formula C13H14F3N5O2S2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID46570858
Molecular FormulaC13H14F3N5O2S2
Molecular Weight393.42 g/mol
Exact Mass393.05
IUPAC Name3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5O2S2/c1-21-10(6-8-3-5-25(22,23)7-8)19-20-12(21)24-11-17-4-2-9(18-11)13(14,15)16/h2,4,8H,3,5-7H2,1H3
InChIKeyFRNNDXSPSWPUAN-UHFFFAOYSA-N
XLogP1.75
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 46570858) is 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cn1c(CC2CCS(=O)(=O)C2)nnc1Sc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is FRNNDXSPSWPUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2S2/c1-21-10(6-8-3-5-25(22,23)7-8)19-20-12(21)24-11-17-4-2-9(18-11)13(14,15)16/h2,4,8H,3,5-7H2,1H3.
What are the key properties of 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 393.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 46570858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).