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

C21H25N5O3S2 — CID 26368842

IUPAC2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H25N5O3S2/c1-4-25-19(15-26(31(3,28)29)18-13-9-6-10-14-18)22-23-21(25)30-16-20(27)24(2)17-11-7-5-8-12-17/h5-14H,4,15-16H2,1-3H3
InChIKeyPFGGEKGHBIBQFD-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.02
Rot. Bonds9

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

2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 26368842) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID26368842
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H25N5O3S2/c1-4-25-19(15-26(31(3,28)29)18-13-9-6-10-14-18)22-23-21(25)30-16-20(27)24(2)17-11-7-5-8-12-17/h5-14H,4,15-16H2,1-3H3
InChIKeyPFGGEKGHBIBQFD-UHFFFAOYSA-N
XLogP3.02
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

N-[[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 46270882
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368837
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368866
N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368858
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368649
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 50752655
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 26368845
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368843
N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 92644125
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 92645024

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 26368842) is 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N(C)c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is PFGGEKGHBIBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-4-25-19(15-26(31(3,28)29)18-13-9-6-10-14-18)22-23-21(25)30-16-20(27)24(2)17-11-7-5-8-12-17/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 459.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 26368842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).