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

C18H16FN3O3S — CID 2103289

IUPACmethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C18H16FN3O3S/c1-24-17(23)12-26-18-21-20-16(22(18)13-7-3-2-4-8-13)11-25-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3
InChIKeySQPWYLKKSUKJDN-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.25
Rot. Bonds7

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

methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2103289) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2103289
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Namemethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C18H16FN3O3S/c1-24-17(23)12-26-18-21-20-16(22(18)13-7-3-2-4-8-13)11-25-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3
InChIKeySQPWYLKKSUKJDN-UHFFFAOYSA-N
XLogP3.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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

tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40585740
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
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
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-[[2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4793625
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-[[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
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2103289) is methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SQPWYLKKSUKJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-24-17(23)12-26-18-21-20-16(22(18)13-7-3-2-4-8-13)11-25-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 373.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2103289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).