N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H17FN4O2S — CID 7445816

IUPACN-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C18H17FN4O2S/c19-14-7-4-8-15(11-14)20-16(24)12-26-18-22-21-17(25)23(18)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,24)(H,21,25)
InChIKeyVWOBRKFBPQYLDZ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.68
Rot. Bonds7

About N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7445816) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7445816
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC NameN-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C18H17FN4O2S/c19-14-7-4-8-15(11-14)20-16(24)12-26-18-22-21-17(25)23(18)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,24)(H,21,25)
InChIKeyVWOBRKFBPQYLDZ-UHFFFAOYSA-N
XLogP2.68
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7445816) is N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VWOBRKFBPQYLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c19-14-7-4-8-15(11-14)20-16(24)12-26-18-22-21-17(25)23(18)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,24)(H,21,25).
What are the key properties of N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 372.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7445816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).