N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19FN4O2S — CID 1021899

IUPACN-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2C)c1
InChIInChI=1S/C19H19FN4O2S/c1-13-6-5-7-14(10-13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-16-9-4-3-8-15(16)20/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyPPYALDBQMSWULB-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.57
Rot. Bonds7

About N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1021899) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1021899
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC NameN-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2C)c1
InChIInChI=1S/C19H19FN4O2S/c1-13-6-5-7-14(10-13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-16-9-4-3-8-15(16)20/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyPPYALDBQMSWULB-UHFFFAOYSA-N
XLogP3.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1021899) is N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2C)c1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PPYALDBQMSWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-13-6-5-7-14(10-13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-16-9-4-3-8-15(16)20/h3-10H,11-12H2,1-2H3,(H,21,25).
What are the key properties of N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1021899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).