2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

C22H26FN5O2S — CID 33450290

IUPAC2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)N(C)Cc3cccc(F)c3)n2N)cc1
InChIInChI=1S/C22H26FN5O2S/c1-15(2)17-7-9-19(10-8-17)30-13-20-25-26-22(28(20)24)31-14-21(29)27(3)12-16-5-4-6-18(23)11-16/h4-11,15H,12-14,24H2,1-3H3
InChIKeyLCHRZEFSABJGDJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.58
Rot. Bonds9

About 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 33450290) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID33450290
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)N(C)Cc3cccc(F)c3)n2N)cc1
InChIInChI=1S/C22H26FN5O2S/c1-15(2)17-7-9-19(10-8-17)30-13-20-25-26-22(28(20)24)31-14-21(29)27(3)12-16-5-4-6-18(23)11-16/h4-11,15H,12-14,24H2,1-3H3
InChIKeyLCHRZEFSABJGDJ-UHFFFAOYSA-N
XLogP3.58
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 33450316
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-propan-2-ylphenoxy)acetamide
CID 112778017
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 55380147
3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
CID 43061209
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31716894
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24578042
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42411719
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7989791
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 32877969
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 33450290) is 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is CC(C)c1ccc(OCc2nnc(SCC(=O)N(C)Cc3cccc(F)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is LCHRZEFSABJGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-15(2)17-7-9-19(10-8-17)30-13-20-25-26-22(28(20)24)31-14-21(29)27(3)12-16-5-4-6-18(23)11-16/h4-11,15H,12-14,24H2,1-3H3.
What are the key properties of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 443.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 33450290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).