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

C25H23FN4O2S — CID 16546925

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide
SMILESCCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C25H23FN4O2S/c1-2-16-32-22-15-9-8-14-21(22)27-23(31)17-33-25-29-28-24(19-12-6-7-13-20(19)26)30(25)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKeyJFTGBADFKFXSHZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.59
Rot. Bonds9

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

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide (PubChem CID 16546925) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide
PubChem CID16546925
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide
SMILESCCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C25H23FN4O2S/c1-2-16-32-22-15-9-8-14-21(22)27-23(31)17-33-25-29-28-24(19-12-6-7-13-20(19)26)30(25)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKeyJFTGBADFKFXSHZ-UHFFFAOYSA-N
XLogP5.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 55447493
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 55418151
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004
N-(2-methoxyphenyl)-2-[(5-naphthalen-1-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1300576
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2044726
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28698663

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide (CID 16546925) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide is CCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide?
The InChIKey is JFTGBADFKFXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-2-16-32-22-15-9-8-14-21(22)27-23(31)17-33-25-29-28-24(19-12-6-7-13-20(19)26)30(25)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide has a molecular weight of 462.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide is sourced from PubChem (CID 16546925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).