2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C21H23ClN4O2S — CID 19635230

IUPAC2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1C(C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-4-26-20(15(3)28-18-12-14(2)10-11-17(18)22)24-25-21(26)29-13-19(27)23-16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,23,27)
InChIKeyMHEBKPUCSNZQKY-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.13
Rot. Bonds8

About 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 19635230) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID19635230
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1C(C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-4-26-20(15(3)28-18-12-14(2)10-11-17(18)22)24-25-21(26)29-13-19(27)23-16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,23,27)
InChIKeyMHEBKPUCSNZQKY-UHFFFAOYSA-N
XLogP5.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19635245
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17305765
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19635240
2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17306017
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 17305772
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19637302
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19635295
N-(3-chloro-4-methylphenyl)-2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126173572
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40715243
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17305687
methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19635229
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19635120

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 19635230) is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1C(C)Oc1cc(C)ccc1Cl.
What is the InChIKey of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is MHEBKPUCSNZQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-4-26-20(15(3)28-18-12-14(2)10-11-17(18)22)24-25-21(26)29-13-19(27)23-16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 430.96 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 19635230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).