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

C19H19FN4O2S — CID 7445820

IUPACN-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C19H19FN4O2S/c1-13-7-8-15(20)11-16(13)21-17(25)12-27-19-23-22-18(26)24(19)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,26)
InChIKeyBXLYRISNLGYZOO-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.99
Rot. Bonds7

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

N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7445820) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7445820
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C19H19FN4O2S/c1-13-7-8-15(20)11-16(13)21-17(25)12-27-19-23-22-18(26)24(19)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,26)
InChIKeyBXLYRISNLGYZOO-UHFFFAOYSA-N
XLogP2.99
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7445820) is N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(F)cc1NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BXLYRISNLGYZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-13-7-8-15(20)11-16(13)21-17(25)12-27-19-23-22-18(26)24(19)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7445820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).