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

C21H24N4O2S — CID 21166324

IUPAC2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-4-25-19(13-27-18-12-8-9-15(2)16(18)3)23-24-21(25)28-14-20(26)22-17-10-6-5-7-11-17/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyZEGAQNNQESWPAO-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.22
Rot. Bonds8

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

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 21166324) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID21166324
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-4-25-19(13-27-18-12-8-9-15(2)16(18)3)23-24-21(25)28-14-20(26)22-17-10-6-5-7-11-17/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyZEGAQNNQESWPAO-UHFFFAOYSA-N
XLogP4.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166348
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153640
methyl 3-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3146101
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166376
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166352
4-[[2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4543956
4-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126344155
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3982179
N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363019
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 651184
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21166298
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17255127

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 21166324) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ZEGAQNNQESWPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-25-19(13-27-18-12-8-9-15(2)16(18)3)23-24-21(25)28-14-20(26)22-17-10-6-5-7-11-17/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 396.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 21166324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).