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

C20H19FN4OS2 — CID 16620259

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCCSc1ccccc1
InChIInChI=1S/C20H19FN4OS2/c21-16-9-6-15(7-10-16)8-11-18-23-20(25-24-18)28-14-19(26)22-12-13-27-17-4-2-1-3-5-17/h1-11H,12-14H2,(H,22,26)(H,23,24,25)/b11-8+
InChIKeyKWXCZTWOKRENIT-DHZHZOJOSA-N
MW414.53 g/mol
LogP4.11
Rot. Bonds9

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

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 16620259) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID16620259
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCCSc1ccccc1
InChIInChI=1S/C20H19FN4OS2/c21-16-9-6-15(7-10-16)8-11-18-23-20(25-24-18)28-14-19(26)22-12-13-27-17-4-2-1-3-5-17/h1-11H,12-14H2,(H,22,26)(H,23,24,25)/b11-8+
InChIKeyKWXCZTWOKRENIT-DHZHZOJOSA-N
XLogP4.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16605376
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5297818
N'-[2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16620144
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 103598026
2-(2,5-difluorophenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 9483105
N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16620151
N,N-dimethyl-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 91941280
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16620218
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 16620216
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 16620251
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 16620264

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-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide (CID 16620259) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide is O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCCSc1ccccc1.
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is KWXCZTWOKRENIT-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c21-16-9-6-15(7-10-16)8-11-18-23-20(25-24-18)28-14-19(26)22-12-13-27-17-4-2-1-3-5-17/h1-11H,12-14H2,(H,22,26)(H,23,24,25)/b11-8+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 16620259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).