(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C13H20F3N5O2S — CID 52511486

IUPAC(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCNC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1CC(F)(F)F
InChIInChI=1S/C13H20F3N5O2S/c1-3-17-10(22)9(2)24-12-19-18-11(20-4-6-23-7-5-20)21(12)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,22)/t9-/m0/s1
InChIKeyHIIIZDCHQGALNG-VIFPVBQESA-N
MW367.40 g/mol
LogP1.29
Rot. Bonds6

About (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 52511486) has the molecular formula C13H20F3N5O2S and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID52511486
Molecular FormulaC13H20F3N5O2S
Molecular Weight367.40 g/mol
Exact Mass367.13
IUPAC Name(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCNC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1CC(F)(F)F
InChIInChI=1S/C13H20F3N5O2S/c1-3-17-10(22)9(2)24-12-19-18-11(20-4-6-23-7-5-20)21(12)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,22)/t9-/m0/s1
InChIKeyHIIIZDCHQGALNG-VIFPVBQESA-N
XLogP1.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
(2S)-N-cyclopropyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378598
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17418205
N-(cyclohexylmethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51209902
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9378892
(2R)-N-(tert-butylcarbamoyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992439
(2R)-N-cyclopentyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838465
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 9378622
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 9378623
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8946089
(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 60608761
(2R)-N-ethyl-2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
CID 9378870

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 52511486) is (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCNC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1CC(F)(F)F.
What is the InChIKey of (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HIIIZDCHQGALNG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3N5O2S/c1-3-17-10(22)9(2)24-12-19-18-11(20-4-6-23-7-5-20)21(12)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,22)/t9-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 367.40 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 52511486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).