N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4O2S — CID 7815663

IUPACN-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-28-18-12-10-17(11-13-18)14-25(3)20(27)15-29-22-24-23-21(26(22)4)19-9-7-6-8-16(19)2/h6-13H,5,14-15H2,1-4H3
InChIKeyGMGIBMAVJUSLFF-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.94
Rot. Bonds8

About N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7815663) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7815663
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-28-18-12-10-17(11-13-18)14-25(3)20(27)15-29-22-24-23-21(26(22)4)19-9-7-6-8-16(19)2/h6-13H,5,14-15H2,1-4H3
InChIKeyGMGIBMAVJUSLFF-UHFFFAOYSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7989791
N-[(4-ethylphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9340716
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55372225
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7690545
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647359
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317126
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7813012
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27942601
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 36714398

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7815663) is N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GMGIBMAVJUSLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-28-18-12-10-17(11-13-18)14-25(3)20(27)15-29-22-24-23-21(26(22)4)19-9-7-6-8-16(19)2/h6-13H,5,14-15H2,1-4H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7815663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).