2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C21H23ClN4O2S — CID 1135025

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H23ClN4O2S/c1-4-26-18(12-28-17-10-8-16(22)9-11-17)24-25-21(26)29-13-19(27)23-20-14(2)6-5-7-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyCUADQDMZRXNRFC-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 1135025) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID1135025
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H23ClN4O2S/c1-4-26-18(12-28-17-10-8-16(22)9-11-17)24-25-21(26)29-13-19(27)23-20-14(2)6-5-7-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyCUADQDMZRXNRFC-UHFFFAOYSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1163298
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154874
N-(4-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165687
N-(4-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633639
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042613
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045223
4-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2042988
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide
CID 126367894
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632357
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305382
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126175030

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 1135025) is 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is CUADQDMZRXNRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-4-26-18(12-28-17-10-8-16(22)9-11-17)24-25-21(26)29-13-19(27)23-20-14(2)6-5-7-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 430.96 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 1135025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).