N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine

C16H22FN5O2S — CID 53301306

IUPACN-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
SMILESCCN(C)C1CN(Cc2cn(Cc3ccc(F)cc3)nn2)S(=O)(=O)C1
InChIInChI=1S/C16H22FN5O2S/c1-3-20(2)16-11-22(25(23,24)12-16)10-15-9-21(19-18-15)8-13-4-6-14(17)7-5-13/h4-7,9,16H,3,8,10-12H2,1-2H3
InChIKeyOCOFSSIAYNKMIR-UHFFFAOYSA-N
MW367.45 g/mol
LogP0.93
Rot. Bonds6

About N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine

N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine (PubChem CID 53301306) has the molecular formula C16H22FN5O2S and a molecular weight of 367.45 g/mol. Its IUPAC name is N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
PubChem CID53301306
Molecular FormulaC16H22FN5O2S
Molecular Weight367.45 g/mol
Exact Mass367.15
IUPAC NameN-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
SMILESCCN(C)C1CN(Cc2cn(Cc3ccc(F)cc3)nn2)S(=O)(=O)C1
InChIInChI=1S/C16H22FN5O2S/c1-3-20(2)16-11-22(25(23,24)12-16)10-15-9-21(19-18-15)8-13-4-6-14(17)7-5-13/h4-7,9,16H,3,8,10-12H2,1-2H3
InChIKeyOCOFSSIAYNKMIR-UHFFFAOYSA-N
XLogP0.93
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
The IUPAC name of N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine (CID 53301306) is N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine.
What is the SMILES notation for N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
The canonical SMILES for N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine is CCN(C)C1CN(Cc2cn(Cc3ccc(F)cc3)nn2)S(=O)(=O)C1.
What is the InChIKey of N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
The InChIKey is OCOFSSIAYNKMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2S/c1-3-20(2)16-11-22(25(23,24)12-16)10-15-9-21(19-18-15)8-13-4-6-14(17)7-5-13/h4-7,9,16H,3,8,10-12H2,1-2H3.
What are the key properties of N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine has a molecular weight of 367.45 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine is sourced from PubChem (CID 53301306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).