2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C20H18F3N5O2S — CID 2504804

IUPAC2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1
InChIInChI=1S/C20H18F3N5O2S/c1-12-26-27-20(28(12)10-13-5-3-2-4-6-13)31-11-17(30)24-9-16(29)25-15-8-7-14(21)18(22)19(15)23/h2-8H,9-11H2,1H3,(H,24,30)(H,25,29)
InChIKeyLBGBIOBSUMUXKE-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.90
Rot. Bonds8

About 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2504804) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2504804
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1
InChIInChI=1S/C20H18F3N5O2S/c1-12-26-27-20(28(12)10-13-5-3-2-4-6-13)31-11-17(30)24-9-16(29)25-15-8-7-14(21)18(22)19(15)23/h2-8H,9-11H2,1H3,(H,24,30)(H,25,29)
InChIKeyLBGBIOBSUMUXKE-UHFFFAOYSA-N
XLogP2.90
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16513714
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 34391324
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 2504804) is 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is Cc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1.
What is the InChIKey of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is LBGBIOBSUMUXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-12-26-27-20(28(12)10-13-5-3-2-4-6-13)31-11-17(30)24-9-16(29)25-15-8-7-14(21)18(22)19(15)23/h2-8H,9-11H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 449.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).