3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C20H24F3N5O4S — CID 55541613

IUPAC3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)NCc2ccccc2OC(F)(F)F)n1CC1CCCO1
InChIInChI=1S/C20H24F3N5O4S/c21-20(22,23)32-15-6-2-1-4-13(15)10-25-18(30)12-33-19-27-26-17(8-7-16(24)29)28(19)11-14-5-3-9-31-14/h1-2,4,6,14H,3,5,7-12H2,(H2,24,29)(H,25,30)
InChIKeyOKLIJJGQJVTOSQ-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.18
Rot. Bonds11

About 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 55541613) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID55541613
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)NCc2ccccc2OC(F)(F)F)n1CC1CCCO1
InChIInChI=1S/C20H24F3N5O4S/c21-20(22,23)32-15-6-2-1-4-13(15)10-25-18(30)12-33-19-27-26-17(8-7-16(24)29)28(19)11-14-5-3-9-31-14/h1-2,4,6,14H,3,5,7-12H2,(H2,24,29)(H,25,30)
InChIKeyOKLIJJGQJVTOSQ-UHFFFAOYSA-N
XLogP2.18
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
N-[(2-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537537
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046071
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55465992

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 55541613) is 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCC(=O)NCc2ccccc2OC(F)(F)F)n1CC1CCCO1.
What is the InChIKey of 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is OKLIJJGQJVTOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c21-20(22,23)32-15-6-2-1-4-13(15)10-25-18(30)12-33-19-27-26-17(8-7-16(24)29)28(19)11-14-5-3-9-31-14/h1-2,4,6,14H,3,5,7-12H2,(H2,24,29)(H,25,30).
What are the key properties of 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 487.50 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55541613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).