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

C19H18N4O3S — CID 2477659

IUPACmethyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-26-18(25)15-9-7-14(8-10-15)11-20-17(24)12-27-19-22-21-13-23(19)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,20,24)
InChIKeyJUWKDETWZGYMQW-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.46
Rot. Bonds7

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

methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate (PubChem CID 2477659) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
PubChem CID2477659
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-26-18(25)15-9-7-14(8-10-15)11-20-17(24)12-27-19-22-21-13-23(19)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,20,24)
InChIKeyJUWKDETWZGYMQW-UHFFFAOYSA-N
XLogP2.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
CID 8787346
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345462
methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
CID 8805947
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46584438

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate (CID 2477659) is methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nncn2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate?
The InChIKey is JUWKDETWZGYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-26-18(25)15-9-7-14(8-10-15)11-20-17(24)12-27-19-22-21-13-23(19)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,20,24).
What are the key properties of methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate has a molecular weight of 382.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 2477659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).