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

C21H23FN4O2S — CID 41423634

IUPAC2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1-c1ccccc1OC
InChIInChI=1S/C21H23FN4O2S/c1-4-26-20(16-10-6-8-12-18(16)28-3)23-24-21(26)29-14-19(27)25(2)13-15-9-5-7-11-17(15)22/h5-12H,4,13-14H2,1-3H3
InChIKeyGWXVYTAIRRRBRT-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.86
Rot. Bonds8

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

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 41423634) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
PubChem CID41423634
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1-c1ccccc1OC
InChIInChI=1S/C21H23FN4O2S/c1-4-26-20(16-10-6-8-12-18(16)28-3)23-24-21(26)29-14-19(27)25(2)13-15-9-5-7-11-17(15)22/h5-12H,4,13-14H2,1-3H3
InChIKeyGWXVYTAIRRRBRT-UHFFFAOYSA-N
XLogP3.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 30653293
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
N-[(4-ethylphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9340716
N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7869938
N-[(2-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8846778
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8569553
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 5135109
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
N-[(2-chlorophenyl)methyl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519954
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519937
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 9469828

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide (CID 41423634) is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is GWXVYTAIRRRBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-4-26-20(16-10-6-8-12-18(16)28-3)23-24-21(26)29-14-19(27)25(2)13-15-9-5-7-11-17(15)22/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 414.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 41423634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).