tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H22FN3O3S — CID 40585740

IUPACtert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C21H22FN3O3S/c1-21(2,3)28-19(26)14-29-20-24-23-18(25(20)15-9-5-4-6-10-15)13-27-17-12-8-7-11-16(17)22/h4-12H,13-14H2,1-3H3
InChIKeyJTTJTNFNKIPRQD-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 40585740) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID40585740
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Nametert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C21H22FN3O3S/c1-21(2,3)28-19(26)14-29-20-24-23-18(25(20)15-9-5-4-6-10-15)13-27-17-12-8-7-11-16(17)22/h4-12H,13-14H2,1-3H3
InChIKeyJTTJTNFNKIPRQD-UHFFFAOYSA-N
XLogP4.42
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4875756
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2083181
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
N-[2-(4-chlorophenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55321160
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4793625
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2090230
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 4884206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 40585740) is tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JTTJTNFNKIPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-21(2,3)28-19(26)14-29-20-24-23-18(25(20)15-9-5-4-6-10-15)13-27-17-12-8-7-11-16(17)22/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 415.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 40585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).