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

C20H17F4N5O2S — CID 26924505

IUPAC2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC(=O)NCC(F)(F)F)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C20H17F4N5O2S/c1-12-6-8-13(9-7-12)29-17(14-4-2-3-5-15(14)21)27-28-19(29)32-10-16(30)26-18(31)25-11-20(22,23)24/h2-9H,10-11H2,1H3,(H2,25,26,30,31)
InChIKeyAZJWKCZCFVBWCH-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.86
Rot. Bonds6

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

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 26924505) has the molecular formula C20H17F4N5O2S and a molecular weight of 467.45 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID26924505
Molecular FormulaC20H17F4N5O2S
Molecular Weight467.45 g/mol
Exact Mass467.10
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC(=O)NCC(F)(F)F)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C20H17F4N5O2S/c1-12-6-8-13(9-7-12)29-17(14-4-2-3-5-15(14)21)27-28-19(29)32-10-16(30)26-18(31)25-11-20(22,23)24/h2-9H,10-11H2,1H3,(H2,25,26,30,31)
InChIKeyAZJWKCZCFVBWCH-UHFFFAOYSA-N
XLogP3.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696301
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7274731
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
propan-2-yl 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 56551072
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55410403
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
N-(ethylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784522
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 26924505) is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is Cc1ccc(-n2c(SCC(=O)NC(=O)NCC(F)(F)F)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is AZJWKCZCFVBWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2S/c1-12-6-8-13(9-7-12)29-17(14-4-2-3-5-15(14)21)27-28-19(29)32-10-16(30)26-18(31)25-11-20(22,23)24/h2-9H,10-11H2,1H3,(H2,25,26,30,31).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 467.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 26924505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).