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

C15H14F4N4OS — CID 16620228

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(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+
InChIKeyOCPRSJSMTVCEBA-QPJJXVBHSA-N
MW374.36 g/mol
LogP3.27
Rot. Bonds6

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

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 16620228) has the molecular formula C15H14F4N4OS and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID16620228
Molecular FormulaC15H14F4N4OS
Molecular Weight374.36 g/mol
Exact Mass374.08
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(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+
InChIKeyOCPRSJSMTVCEBA-QPJJXVBHSA-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

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Frequently Asked Questions

What is the IUPAC name of 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 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 16620228) is 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 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 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 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-QPJJXVBHSA-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+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
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 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 16620228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).