methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

C12H13N3O3S — CID 60645575

IUPACmethyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C12H13N3O3S/c1-15-11(17)13-14-12(15)19-7-8-3-5-9(6-4-8)10(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)
InChIKeyHRPMHKRRIPZHTG-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.19
Rot. Bonds4

About methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 60645575) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID60645575
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C12H13N3O3S/c1-15-11(17)13-14-12(15)19-7-8-3-5-9(6-4-8)10(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)
InChIKeyHRPMHKRRIPZHTG-UHFFFAOYSA-N
XLogP1.19
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2650711
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898822
methyl 4-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 46517108
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
methyl 4-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzoate
CID 136637046
methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2823525
N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975728
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
CID 63580516
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 60645575) is methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2n[nH]c(=O)n2C)cc1.
What is the InChIKey of methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is HRPMHKRRIPZHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-11(17)13-14-12(15)19-7-8-3-5-9(6-4-8)10(16)18-2/h3-6H,7H2,1-2H3,(H,13,17).
What are the key properties of methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 279.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 60645575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).