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

C15H17ClFN3O3S — CID 19640734

IUPACethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C15H17ClFN3O3S/c1-4-22-13(21)8-24-15-19-18-14(20(15)3)9(2)23-12-6-5-10(17)7-11(12)16/h5-7,9H,4,8H2,1-3H3
InChIKeyLJFMDQZRPDAWJF-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.40
Rot. Bonds7

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

ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 19640734) has the molecular formula C15H17ClFN3O3S and a molecular weight of 373.84 g/mol. Its IUPAC name is ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID19640734
Molecular FormulaC15H17ClFN3O3S
Molecular Weight373.84 g/mol
Exact Mass373.07
IUPAC Nameethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C15H17ClFN3O3S/c1-4-22-13(21)8-24-15-19-18-14(20(15)3)9(2)23-12-6-5-10(17)7-11(12)16/h5-7,9H,4,8H2,1-3H3
InChIKeyLJFMDQZRPDAWJF-UHFFFAOYSA-N
XLogP3.40
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19640702
ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17307103
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19640700
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 17307122
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19640695
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19640726
N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884534
ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19640669
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305747
ethyl 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637912
ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17307097
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19635411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 19640734) is ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2Cl)n1C.
What is the InChIKey of ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LJFMDQZRPDAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3S/c1-4-22-13(21)8-24-15-19-18-14(20(15)3)9(2)23-12-6-5-10(17)7-11(12)16/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 373.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 19640734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).