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

C22H26N4O3S — CID 43868788

IUPACN-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1C
InChIInChI=1S/C22H26N4O3S/c1-14-10-11-17(12-15(14)2)23-20(27)13-30-22-25-24-21(26(22)4)16(3)29-19-9-7-6-8-18(19)28-5/h6-12,16H,13H2,1-5H3,(H,23,27)
InChIKeyQEGKZCQWUJARBP-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.31
Rot. Bonds8

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

N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43868788) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43868788
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1C
InChIInChI=1S/C22H26N4O3S/c1-14-10-11-17(12-15(14)2)23-20(27)13-30-22-25-24-21(26(22)4)16(3)29-19-9-7-6-8-18(19)28-5/h6-12,16H,13H2,1-5H3,(H,23,27)
InChIKeyQEGKZCQWUJARBP-UHFFFAOYSA-N
XLogP4.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868909
N-(3-bromophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868931
N-(3-chloro-4-methylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126178060
N-(2-ethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868925
N-(4-acetamido-3-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869034
2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126163905
methyl 2-chloro-5-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43884483
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869401
N-(3,4-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867803
N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126134536
2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19635817
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 43867527

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43868788) is N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QEGKZCQWUJARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-10-11-17(12-15(14)2)23-20(27)13-30-22-25-24-21(26(22)4)16(3)29-19-9-7-6-8-18(19)28-5/h6-12,16H,13H2,1-5H3,(H,23,27).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43868788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).