4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

C18H22F3N5O2S — CID 51359734

IUPAC4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C18H22F3N5O2S/c19-18(20,21)15-5-3-14(4-6-15)9-25-10-16(22-23-25)11-26-12-17(13-29(26,27)28)24-7-1-2-8-24/h3-6,10,17H,1-2,7-9,11-13H2
InChIKeyTZLBLWSWELUKMG-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.96
Rot. Bonds5

About 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359734) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID51359734
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C18H22F3N5O2S/c19-18(20,21)15-5-3-14(4-6-15)9-25-10-16(22-23-25)11-26-12-17(13-29(26,27)28)24-7-1-2-8-24/h3-6,10,17H,1-2,7-9,11-13H2
InChIKeyTZLBLWSWELUKMG-UHFFFAOYSA-N
XLogP1.96
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 51359734) is 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is TZLBLWSWELUKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S/c19-18(20,21)15-5-3-14(4-6-15)9-25-10-16(22-23-25)11-26-12-17(13-29(26,27)28)24-7-1-2-8-24/h3-6,10,17H,1-2,7-9,11-13H2.
What are the key properties of 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 429.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).