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

C15H21N5O3S2 — CID 26368649

IUPAC2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(N)=O
InChIInChI=1S/C15H21N5O3S2/c1-4-19-14(17-18-15(19)24-10-13(16)21)9-20(25(3,22)23)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H2,16,21)
InChIKeyVYDNJMWMMJZHSZ-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.15
Rot. Bonds8

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

2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26368649) has the molecular formula C15H21N5O3S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26368649
Molecular FormulaC15H21N5O3S2
Molecular Weight383.50 g/mol
Exact Mass383.11
IUPAC Name2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(N)=O
InChIInChI=1S/C15H21N5O3S2/c1-4-19-14(17-18-15(19)24-10-13(16)21)9-20(25(3,22)23)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H2,16,21)
InChIKeyVYDNJMWMMJZHSZ-UHFFFAOYSA-N
XLogP1.15
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
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-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 26368664
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 93158318
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368665
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 26368842
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368837
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368843
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 50752655
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-[[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 46270882
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 50752440

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26368649) is 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VYDNJMWMMJZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S2/c1-4-19-14(17-18-15(19)24-10-13(16)21)9-20(25(3,22)23)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H2,16,21).
What are the key properties of 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 383.50 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26368649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).