2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide

C20H23N5O3S — CID 2446043

IUPAC2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1
InChIInChI=1S/C20H23N5O3S/c1-24(12-15-6-4-3-5-7-15)19(26)14-29-20-23-22-18(25(20)21)13-28-17-10-8-16(27-2)9-11-17/h3-11H,12-14,21H2,1-2H3
InChIKeyCKZDLUURKJXEEF-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.33
Rot. Bonds9

About 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide

2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide (PubChem CID 2446043) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
PubChem CID2446043
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1
InChIInChI=1S/C20H23N5O3S/c1-24(12-15-6-4-3-5-7-15)19(26)14-29-20-23-22-18(25(20)21)13-28-17-10-8-16(27-2)9-11-17/h3-11H,12-14,21H2,1-2H3
InChIKeyCKZDLUURKJXEEF-UHFFFAOYSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide with MolForge

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Related Compounds

2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652439
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
N-Cyclopentyl-2-(4-ethyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1071757
N-Cyclopentyl-2-(4-methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1160739
2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2566262
2-({4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid
CID 2917898
1-[({4-ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]-4-phenylpiperazine
CID 2977205

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide (CID 2446043) is 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide is COc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide?
The InChIKey is CKZDLUURKJXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-24(12-15-6-4-3-5-7-15)19(26)14-29-20-23-22-18(25(20)21)13-28-17-10-8-16(27-2)9-11-17/h3-11H,12-14,21H2,1-2H3.
What are the key properties of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide?
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide has a molecular weight of 413.50 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 2446043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).