2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

C19H19FN4O2S — CID 2221405

IUPAC2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1
InChIInChI=1S/C19H19FN4O2S/c1-24-17(13-21-18(25)15-9-5-6-10-16(15)20)22-23-19(24)27-12-11-26-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,25)
InChIKeyNYUYFRCDSVIJQJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.06
Rot. Bonds8

About 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2221405) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2221405
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1
InChIInChI=1S/C19H19FN4O2S/c1-24-17(13-21-18(25)15-9-5-6-10-16(15)20)22-23-19(24)27-12-11-26-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,25)
InChIKeyNYUYFRCDSVIJQJ-UHFFFAOYSA-N
XLogP3.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 45247184
Triazole 1d
CID 121237837
Triazole 1e
CID 121237838
Triazole 1b
CID 121237835
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
Triazole 1f
CID 121237839
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
N-(2-furanylmethyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide
CID 1149305
4-Methoxy-benzoic acid N'-[2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1176601
N-[(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 1262670
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 2221405) is 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1.
What is the InChIKey of 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is NYUYFRCDSVIJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-24-17(13-21-18(25)15-9-5-6-10-16(15)20)22-23-19(24)27-12-11-26-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,25).
What are the key properties of 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 386.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).