methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate

C11H12N4O2S — CID 113457458

IUPACmethyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1c(N)cccc1CSc1ncn[nH]1
InChIInChI=1S/C11H12N4O2S/c1-17-10(16)9-7(3-2-4-8(9)12)5-18-11-13-6-14-15-11/h2-4,6H,5,12H2,1H3,(H,13,14,15)
InChIKeyBZGISSOMWQAKKB-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate

methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate (PubChem CID 113457458) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate
PubChem CID113457458
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1c(N)cccc1CSc1ncn[nH]1
InChIInChI=1S/C11H12N4O2S/c1-17-10(16)9-7(3-2-4-8(9)12)5-18-11-13-6-14-15-11/h2-4,6H,5,12H2,1H3,(H,13,14,15)
InChIKeyBZGISSOMWQAKKB-UHFFFAOYSA-N
XLogP1.47
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 104825835
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
N-(furan-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 134016667
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbohydrazide
CID 106909598
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
2-amino-6-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81420398

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate (CID 113457458) is methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate is COC(=O)c1c(N)cccc1CSc1ncn[nH]1.
What is the InChIKey of methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate?
The InChIKey is BZGISSOMWQAKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-17-10(16)9-7(3-2-4-8(9)12)5-18-11-13-6-14-15-11/h2-4,6H,5,12H2,1H3,(H,13,14,15).
What are the key properties of methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate?
methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 113457458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).