methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C26H26N4O4S — CID 126359791

IUPACmethyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C26H26N4O4S/c1-4-30-23(15-34-22-14-13-18-9-5-6-10-19(18)17(22)2)28-29-26(30)35-16-24(31)27-21-12-8-7-11-20(21)25(32)33-3/h5-14H,4,15-16H2,1-3H3,(H,27,31)
InChIKeyBRYJWOZNVUAXMD-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.86
Rot. Bonds9

About methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126359791) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126359791
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Namemethyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C26H26N4O4S/c1-4-30-23(15-34-22-14-13-18-9-5-6-10-19(18)17(22)2)28-29-26(30)35-16-24(31)27-21-12-8-7-11-20(21)25(32)33-3/h5-14H,4,15-16H2,1-3H3,(H,27,31)
InChIKeyBRYJWOZNVUAXMD-UHFFFAOYSA-N
XLogP4.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 126366795
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367835
2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126364808
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163355
N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126358220
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166348
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304984
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153640
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3982179
ethyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3170273
N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126360787
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4543869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126359791) is methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BRYJWOZNVUAXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-4-30-23(15-34-22-14-13-18-9-5-6-10-19(18)17(22)2)28-29-26(30)35-16-24(31)27-21-12-8-7-11-20(21)25(32)33-3/h5-14H,4,15-16H2,1-3H3,(H,27,31).
What are the key properties of methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 490.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126359791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).