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

C20H22FN5O3S2 — CID 26368845

IUPAC2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN5O3S2/c1-3-25-18(13-26(31(2,28)29)17-10-5-4-6-11-17)23-24-20(25)30-14-19(27)22-16-9-7-8-15(21)12-16/h4-12H,3,13-14H2,1-2H3,(H,22,27)
InChIKeyQOOVJMRWONOSRX-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.13
Rot. Bonds9

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

2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 26368845) has the molecular formula C20H22FN5O3S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID26368845
Molecular FormulaC20H22FN5O3S2
Molecular Weight463.56 g/mol
Exact Mass463.11
IUPAC Name2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN5O3S2/c1-3-25-18(13-26(31(2,28)29)17-10-5-4-6-11-17)23-24-20(25)30-14-19(27)22-16-9-7-8-15(21)12-16/h4-12H,3,13-14H2,1-2H3,(H,22,27)
InChIKeyQOOVJMRWONOSRX-UHFFFAOYSA-N
XLogP3.13
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 50752655
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368837
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368843
N-(3-chlorophenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50752527
N-(3-acetylphenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270658
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 26368842
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
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2982043
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4288406
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50752459

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 26368845) is 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is QOOVJMRWONOSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S2/c1-3-25-18(13-26(31(2,28)29)17-10-5-4-6-11-17)23-24-20(25)30-14-19(27)22-16-9-7-8-15(21)12-16/h4-12H,3,13-14H2,1-2H3,(H,22,27).
What are the key properties of 2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 26368845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).