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

C23H28N4O2S — CID 19636617

IUPACN-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1C(C)Oc1ccc(C)cc1
InChIInChI=1S/C23H28N4O2S/c1-6-27-22(18(5)29-19-12-10-15(2)11-13-19)25-26-23(27)30-14-20(28)24-21-16(3)8-7-9-17(21)4/h7-13,18H,6,14H2,1-5H3,(H,24,28)
InChIKeyCQSIZTOCCRPNGA-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.09
Rot. Bonds8

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

N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19636617) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19636617
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1C(C)Oc1ccc(C)cc1
InChIInChI=1S/C23H28N4O2S/c1-6-27-22(18(5)29-19-12-10-15(2)11-13-19)25-26-23(27)30-14-20(28)24-21-16(3)8-7-9-17(21)4/h7-13,18H,6,14H2,1-5H3,(H,24,28)
InChIKeyCQSIZTOCCRPNGA-UHFFFAOYSA-N
XLogP5.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17269542
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17306819
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-[[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
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192020
N-(2,6-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307019
2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17306098
2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17306017
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636155
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636735
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19637313

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19636617) is N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1C(C)Oc1ccc(C)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CQSIZTOCCRPNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-6-27-22(18(5)29-19-12-10-15(2)11-13-19)25-26-23(27)30-14-20(28)24-21-16(3)8-7-9-17(21)4/h7-13,18H,6,14H2,1-5H3,(H,24,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19636617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).