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

C19H20FN5O3S — CID 46858826

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1OC
InChIInChI=1S/C19H20FN5O3S/c1-27-15-8-4-6-13(17(15)28-2)10-22-16(26)11-29-19-24-23-18(25(19)21)12-5-3-7-14(20)9-12/h3-9H,10-11,21H2,1-2H3,(H,22,26)
InChIKeyWADSYPXWBDVACW-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.22
Rot. Bonds8

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

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide (PubChem CID 46858826) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
PubChem CID46858826
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1OC
InChIInChI=1S/C19H20FN5O3S/c1-27-15-8-4-6-13(17(15)28-2)10-22-16(26)11-29-19-24-23-18(25(19)21)12-5-3-7-14(20)9-12/h3-9H,10-11,21H2,1-2H3,(H,22,26)
InChIKeyWADSYPXWBDVACW-UHFFFAOYSA-N
XLogP2.22
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 41219641
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 17344823
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804670
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 84602258
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4821351
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7398184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide (CID 46858826) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The InChIKey is WADSYPXWBDVACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-27-15-8-4-6-13(17(15)28-2)10-22-16(26)11-29-19-24-23-18(25(19)21)12-5-3-7-14(20)9-12/h3-9H,10-11,21H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46858826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).