methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C20H20N4O4S — CID 17137075

IUPACmethyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOCc1nnc(SCC(=O)Nc2ccccc2C(=O)OC)n1-c1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-27-12-17-22-23-20(24(17)14-8-4-3-5-9-14)29-13-18(25)21-16-11-7-6-10-15(16)19(26)28-2/h3-11H,12-13H2,1-2H3,(H,21,25)
InChIKeyYKYCPHJMXSCQFQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.93
Rot. Bonds8

About methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 17137075) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID17137075
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOCc1nnc(SCC(=O)Nc2ccccc2C(=O)OC)n1-c1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-27-12-17-22-23-20(24(17)14-8-4-3-5-9-14)29-13-18(25)21-16-11-7-6-10-15(16)19(26)28-2/h3-11H,12-13H2,1-2H3,(H,21,25)
InChIKeyYKYCPHJMXSCQFQ-UHFFFAOYSA-N
XLogP2.93
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17137059
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136997
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
methyl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7731009
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
N-[4-(ethylsulfamoyl)phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17137069
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 17137075) is methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COCc1nnc(SCC(=O)Nc2ccccc2C(=O)OC)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YKYCPHJMXSCQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-27-12-17-22-23-20(24(17)14-8-4-3-5-9-14)29-13-18(25)21-16-11-7-6-10-15(16)19(26)28-2/h3-11H,12-13H2,1-2H3,(H,21,25).
What are the key properties of methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 17137075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).