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

C13H14N4O3S — CID 753423

IUPACmethyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(C)n1
InChIInChI=1S/C13H14N4O3S/c1-8-14-13(17-16-8)21-7-11(18)15-10-6-4-3-5-9(10)12(19)20-2/h3-6H,7H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyWBOSKLYAPWRNEL-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.63
Rot. Bonds5

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

methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 753423) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID753423
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Namemethyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(C)n1
InChIInChI=1S/C13H14N4O3S/c1-8-14-13(17-16-8)21-7-11(18)15-10-6-4-3-5-9(10)12(19)20-2/h3-6H,7H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyWBOSKLYAPWRNEL-UHFFFAOYSA-N
XLogP1.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 753423) is methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(C)n1.
What is the InChIKey of methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WBOSKLYAPWRNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-14-13(17-16-8)21-7-11(18)15-10-6-4-3-5-9(10)12(19)20-2/h3-6H,7H2,1-2H3,(H,15,18)(H,14,16,17).
What are the key properties of methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 306.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 753423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).