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

C20H19FN4O3S — CID 6495451

IUPAC2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1
InChIInChI=1S/C20H19FN4O3S/c1-25-18(11-19(27)22-15-4-3-5-16(10-15)28-2)23-24-20(25)29-12-17(26)13-6-8-14(21)9-7-13/h3-10H,11-12H2,1-2H3,(H,22,27)
InChIKeyFIIUNOCNQQZQJM-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.12
Rot. Bonds8

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

2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 6495451) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID6495451
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1
InChIInChI=1S/C20H19FN4O3S/c1-25-18(11-19(27)22-15-4-3-5-16(10-15)28-2)23-24-20(25)29-12-17(26)13-6-8-14(21)9-7-13/h3-10H,11-12H2,1-2H3,(H,22,27)
InChIKeyFIIUNOCNQQZQJM-UHFFFAOYSA-N
XLogP3.12
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 25238899
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6495434
N-(4-chlorophenyl)-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5223261
N-(4-chlorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4679213
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3164699
2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6495959
3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521910
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 3164696
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2214238
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2982043
4-methoxy-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356370
N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5233802

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (CID 6495451) is 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1.
What is the InChIKey of 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is FIIUNOCNQQZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-25-18(11-19(27)22-15-4-3-5-16(10-15)28-2)23-24-20(25)29-12-17(26)13-6-8-14(21)9-7-13/h3-10H,11-12H2,1-2H3,(H,22,27).
What are the key properties of 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 6495451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).