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

C22H26N4O2S — CID 19636155

IUPACN-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OC(C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)c1
InChIInChI=1S/C22H26N4O2S/c1-14-8-6-11-18(12-14)28-17(4)21-24-25-22(26(21)5)29-13-19(27)23-20-15(2)9-7-10-16(20)3/h6-12,17H,13H2,1-5H3,(H,23,27)
InChIKeyRJGQHZOQHZIWOQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.61
Rot. Bonds7

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

N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19636155) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19636155
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OC(C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)c1
InChIInChI=1S/C22H26N4O2S/c1-14-8-6-11-18(12-14)28-17(4)21-24-25-22(26(21)5)29-13-19(27)23-20-15(2)9-7-10-16(20)3/h6-12,17H,13H2,1-5H3,(H,23,27)
InChIKeyRJGQHZOQHZIWOQ-UHFFFAOYSA-N
XLogP4.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636139
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857032
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636200
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636617
methyl 2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19636119
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17262325
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636197
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93478345
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640120
N-(2,6-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883633
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17306819

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19636155) is N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OC(C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RJGQHZOQHZIWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-8-6-11-18(12-14)28-17(4)21-24-25-22(26(21)5)29-13-19(27)23-20-15(2)9-7-10-16(20)3/h6-12,17H,13H2,1-5H3,(H,23,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.61, 7 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-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19636155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).