4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

C19H25F3N6O2S — CID 53301346

IUPAC4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C19H25F3N6O2S/c1-25-5-7-26(8-6-25)18-13-28(31(29,30)14-18)12-17-11-27(24-23-17)10-15-3-2-4-16(9-15)19(20,21)22/h2-4,9,11,18H,5-8,10,12-14H2,1H3
InChIKeyKHNZDICIINRGLZ-UHFFFAOYSA-N
MW458.51 g/mol
LogP1.11
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301346) has the molecular formula C19H25F3N6O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53301346
Molecular FormulaC19H25F3N6O2S
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C19H25F3N6O2S/c1-25-5-7-26(8-6-25)18-13-28(31(29,30)14-18)12-17-11-27(24-23-17)10-15-3-2-4-16(9-15)19(20,21)22/h2-4,9,11,18H,5-8,10,12-14H2,1H3
InChIKeyKHNZDICIINRGLZ-UHFFFAOYSA-N
XLogP1.11
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 53301346) is 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is CN1CCN(C2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is KHNZDICIINRGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2S/c1-25-5-7-26(8-6-25)18-13-28(31(29,30)14-18)12-17-11-27(24-23-17)10-15-3-2-4-16(9-15)19(20,21)22/h2-4,9,11,18H,5-8,10,12-14H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 458.51 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).