methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

C12H14N4O2S — CID 104825835

IUPACmethyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CSc1ncnn1C
InChIInChI=1S/C12H14N4O2S/c1-16-12(14-7-15-16)19-6-8-4-3-5-9(13)10(8)11(17)18-2/h3-5,7H,6,13H2,1-2H3
InChIKeyIQUABGZWMAXOAA-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 104825835) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID104825835
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Namemethyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CSc1ncnn1C
InChIInChI=1S/C12H14N4O2S/c1-16-12(14-7-15-16)19-6-8-4-3-5-9(13)10(8)11(17)18-2/h3-5,7H,6,13H2,1-2H3
InChIKeyIQUABGZWMAXOAA-UHFFFAOYSA-N
XLogP1.48
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate
CID 113457458
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 104603581
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909736
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 104602555
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-3-carbohydrazide
CID 114199375
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 75505415
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 104825017

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 104825835) is methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1c(N)cccc1CSc1ncnn1C.
What is the InChIKey of methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is IQUABGZWMAXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-16-12(14-7-15-16)19-6-8-4-3-5-9(13)10(8)11(17)18-2/h3-5,7H,6,13H2,1-2H3.
What are the key properties of methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 278.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 104825835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).