2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C24H29FN4O2S — CID 19639525

IUPAC2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29FN4O2S/c1-6-29-22(16(2)31-18-13-11-17(12-14-18)24(3,4)5)27-28-23(29)32-15-21(30)26-20-10-8-7-9-19(20)25/h7-14,16H,6,15H2,1-5H3,(H,26,30)
InChIKeyNYPVFKNNUIVZRK-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.61
Rot. Bonds8

About 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 19639525) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID19639525
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC Name2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29FN4O2S/c1-6-29-22(16(2)31-18-13-11-17(12-14-18)24(3,4)5)27-28-23(29)32-15-21(30)26-20-10-8-7-9-19(20)25/h7-14,16H,6,15H2,1-5H3,(H,26,30)
InChIKeyNYPVFKNNUIVZRK-UHFFFAOYSA-N
XLogP5.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17306819
2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19635913
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17268160
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19640257
2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17306098
N-(4-acetylphenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306826
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19639017
2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1021913
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639050
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19639666
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19639034

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 19639525) is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2F)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is NYPVFKNNUIVZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c1-6-29-22(16(2)31-18-13-11-17(12-14-18)24(3,4)5)27-28-23(29)32-15-21(30)26-20-10-8-7-9-19(20)25/h7-14,16H,6,15H2,1-5H3,(H,26,30).
What are the key properties of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 456.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 19639525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).