(2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C15H14F4N4OS — CID 26288007

IUPAC(2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H14F4N4OS/c1-9(13(24)20-8-15(17,18)19)25-14-21-12(22-23-14)7-4-10-2-5-11(16)6-3-10/h2-7,9H,8H2,1H3,(H,20,24)(H,21,22,23)/b7-4+/t9-/m0/s1
InChIKeyOCPRSJSMTVCEBA-IYNCYZAOSA-N
MW374.36 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 26288007) has the molecular formula C15H14F4N4OS and a molecular weight of 374.36 g/mol. Its IUPAC name is (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID26288007
Molecular FormulaC15H14F4N4OS
Molecular Weight374.36 g/mol
Exact Mass374.08
IUPAC Name(2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H14F4N4OS/c1-9(13(24)20-8-15(17,18)19)25-14-21-12(22-23-14)7-4-10-2-5-11(16)6-3-10/h2-7,9H,8H2,1H3,(H,20,24)(H,21,22,23)/b7-4+/t9-/m0/s1
InChIKeyOCPRSJSMTVCEBA-IYNCYZAOSA-N
XLogP3.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 26288007) is (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OCPRSJSMTVCEBA-IYNCYZAOSA-N. The full InChI is InChI=1S/C15H14F4N4OS/c1-9(13(24)20-8-15(17,18)19)25-14-21-12(22-23-14)7-4-10-2-5-11(16)6-3-10/h2-7,9H,8H2,1H3,(H,20,24)(H,21,22,23)/b7-4+/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 374.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 26288007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).