N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C21H19ClF3N5O2S — CID 2577678

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccccc1
InChIInChI=1S/C21H19ClF3N5O2S/c1-13-27-28-20(30(13)15-6-4-3-5-7-15)33-12-19(32)29(2)11-18(31)26-14-8-9-17(22)16(10-14)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,31)
InChIKeyJEUARUFEVXCFRL-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.44
Rot. Bonds7

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 2577678) has the molecular formula C21H19ClF3N5O2S and a molecular weight of 497.93 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID2577678
Molecular FormulaC21H19ClF3N5O2S
Molecular Weight497.93 g/mol
Exact Mass497.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccccc1
InChIInChI=1S/C21H19ClF3N5O2S/c1-13-27-28-20(30(13)15-6-4-3-5-7-15)33-12-19(32)29(2)11-18(31)26-14-8-9-17(22)16(10-14)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,31)
InChIKeyJEUARUFEVXCFRL-UHFFFAOYSA-N
XLogP4.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112784153
N-(2-chlorophenyl)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 41404014
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 4517056
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 17480216
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 55347433
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25332402
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]-methylamino]-N-methylacetamide
CID 8789689
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
N-(2,6-dimethylphenyl)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 26619713

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 2577678) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is Cc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccccc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is JEUARUFEVXCFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S/c1-13-27-28-20(30(13)15-6-4-3-5-7-15)33-12-19(32)29(2)11-18(31)26-14-8-9-17(22)16(10-14)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 497.93 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 2577678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).