N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22N6O3S2 — CID 26368674

IUPACN-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C#N)n2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N6O3S2/c1-15-8-10-17(11-9-15)27(32(3,29)30)13-19-24-25-21(26(19)2)31-14-20(28)23-18-7-5-4-6-16(18)12-22/h4-11H,13-14H2,1-3H3,(H,23,28)
InChIKeyDKELGTMODXUBQR-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.69
Rot. Bonds8

About N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26368674) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26368674
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC NameN-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C#N)n2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N6O3S2/c1-15-8-10-17(11-9-15)27(32(3,29)30)13-19-24-25-21(26(19)2)31-14-20(28)23-18-7-5-4-6-16(18)12-22/h4-11H,13-14H2,1-3H3,(H,23,28)
InChIKeyDKELGTMODXUBQR-UHFFFAOYSA-N
XLogP2.69
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 26368685
2-[[2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 50752356
N-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270830
N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92644120
N-cyclohexyl-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270829
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17186494
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368790
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368843
N-(3-acetylphenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270658
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50752459
N-(3-chlorophenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50752527
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26368674) is N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C#N)n2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DKELGTMODXUBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-15-8-10-17(11-9-15)27(32(3,29)30)13-19-24-25-21(26(19)2)31-14-20(28)23-18-7-5-4-6-16(18)12-22/h4-11H,13-14H2,1-3H3,(H,23,28).
What are the key properties of N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26368674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).