2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C22H25FN4O2S — CID 6500221

IUPAC2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)n1C(C)C
InChIInChI=1S/C22H25FN4O2S/c1-14(2)27-19(12-29-21-15(3)8-7-9-16(21)4)25-26-22(27)30-13-20(28)24-18-11-6-5-10-17(18)23/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyZJVPSYUWXDNHCW-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.92
Rot. Bonds8

About 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 6500221) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID6500221
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)n1C(C)C
InChIInChI=1S/C22H25FN4O2S/c1-14(2)27-19(12-29-21-15(3)8-7-9-16(21)4)25-26-22(27)30-13-20(28)24-18-11-6-5-10-17(18)23/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyZJVPSYUWXDNHCW-UHFFFAOYSA-N
XLogP4.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 92546870
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126346026
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3946826
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126346617
N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883558
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1092782
2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19716846
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504326
2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19635913
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 1314792
N-(2-fluoro-4-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35605936

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 6500221) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)n1C(C)C.
What is the InChIKey of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is ZJVPSYUWXDNHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-14(2)27-19(12-29-21-15(3)8-7-9-16(21)4)25-26-22(27)30-13-20(28)24-18-11-6-5-10-17(18)23/h5-11,14H,12-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 428.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 6500221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).