1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine

C15H23F3N4O2S — CID 154788415

IUPAC1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2cn(CC3CCC(C(F)(F)F)CC3)nn2)C1
InChIInChI=1S/C15H23F3N4O2S/c16-15(17,18)12-3-1-11(2-4-12)8-22-9-14(20-21-22)7-19-13-5-6-25(23,24)10-13/h9,11-13,19H,1-8,10H2
InChIKeyZQLVMPBSKNUOTR-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.92
Rot. Bonds5

About 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine

1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine (PubChem CID 154788415) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine
PubChem CID154788415
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC Name1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2cn(CC3CCC(C(F)(F)F)CC3)nn2)C1
InChIInChI=1S/C15H23F3N4O2S/c16-15(17,18)12-3-1-11(2-4-12)8-22-9-14(20-21-22)7-19-13-5-6-25(23,24)10-13/h9,11-13,19H,1-8,10H2
InChIKeyZQLVMPBSKNUOTR-UHFFFAOYSA-N
XLogP1.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine (CID 154788415) is 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine is O=S1(=O)CCC(NCc2cn(CC3CCC(C(F)(F)F)CC3)nn2)C1.
What is the InChIKey of 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine?
The InChIKey is ZQLVMPBSKNUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S/c16-15(17,18)12-3-1-11(2-4-12)8-22-9-14(20-21-22)7-19-13-5-6-25(23,24)10-13/h9,11-13,19H,1-8,10H2.
What are the key properties of 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine?
1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine has a molecular weight of 380.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 154788415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).