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

C22H26N4O3S — CID 43869937

IUPAC2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCOc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(C)c3)n2C)c1
InChIInChI=1S/C22H26N4O3S/c1-14-8-6-9-17(12-14)23-21(27)16(3)30-22-25-24-20(26(22)4)15(2)29-19-11-7-10-18(13-19)28-5/h6-13,15-16H,1-5H3,(H,23,27)
InChIKeyBBEFELCPLLLJAL-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.39
Rot. Bonds8

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

2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 43869937) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID43869937
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCOc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(C)c3)n2C)c1
InChIInChI=1S/C22H26N4O3S/c1-14-8-6-9-17(12-14)23-21(27)16(3)30-22-25-24-20(26(22)4)15(2)29-19-11-7-10-18(13-19)28-5/h6-13,15-16H,1-5H3,(H,23,27)
InChIKeyBBEFELCPLLLJAL-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43883351
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43883489
N-(3-acetylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870199
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43870162
N-(3-acetylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868926
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884518
3-[[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43869907
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43883444
2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636139
N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883991
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 43883465
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 42972912

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (CID 43869937) is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is COc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(C)c3)n2C)c1.
What is the InChIKey of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is BBEFELCPLLLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-8-6-9-17(12-14)23-21(27)16(3)30-22-25-24-20(26(22)4)15(2)29-19-11-7-10-18(13-19)28-5/h6-13,15-16H,1-5H3,(H,23,27).
What are the key properties of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 43869937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).