4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

C19H15F3N4O3S — CID 46638484

IUPAC4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
SMILESCn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C19H15F3N4O3S/c1-26-16(13-4-2-3-5-14(13)20)24-25-19(26)30-10-15(27)23-17(28)11-6-8-12(9-7-11)29-18(21)22/h2-9,18H,10H2,1H3,(H,23,27,28)
InChIKeyAIGLWXZQEPXSKJ-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.27
Rot. Bonds7

About 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (PubChem CID 46638484) has the molecular formula C19H15F3N4O3S and a molecular weight of 436.42 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
PubChem CID46638484
Molecular FormulaC19H15F3N4O3S
Molecular Weight436.42 g/mol
Exact Mass436.08
IUPAC Name4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
SMILESCn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C19H15F3N4O3S/c1-26-16(13-4-2-3-5-14(13)20)24-25-19(26)30-10-15(27)23-17(28)11-6-8-12(9-7-11)29-18(21)22/h2-9,18H,10H2,1H3,(H,23,27,28)
InChIKeyAIGLWXZQEPXSKJ-UHFFFAOYSA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide
CID 46689341
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19643184
4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816704
4-(difluoromethoxy)-N-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816872
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41137830
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28580813
N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669153
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 27942630

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (CID 46638484) is 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is Cn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccccc1F.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
The InChIKey is AIGLWXZQEPXSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S/c1-26-16(13-4-2-3-5-14(13)20)24-25-19(26)30-10-15(27)23-17(28)11-6-8-12(9-7-11)29-18(21)22/h2-9,18H,10H2,1H3,(H,23,27,28).
What are the key properties of 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide has a molecular weight of 436.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 46638484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).