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

C19H19N3O2S — CID 51141111

IUPACmethyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C19H19N3O2S/c1-14-20-21-19(22(14)12-15-7-4-3-5-8-15)25-13-16-9-6-10-17(11-16)18(23)24-2/h3-11H,12-13H2,1-2H3
InChIKeyIWXXNZOOUQBBFF-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.71
Rot. Bonds6

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

methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 51141111) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID51141111
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Namemethyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C19H19N3O2S/c1-14-20-21-19(22(14)12-15-7-4-3-5-8-15)25-13-16-9-6-10-17(11-16)18(23)24-2/h3-11H,12-13H2,1-2H3
InChIKeyIWXXNZOOUQBBFF-UHFFFAOYSA-N
XLogP3.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 83286480
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 10364253
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
methyl 3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78797562
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83286658
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 51141111) is methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(C)n2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is IWXXNZOOUQBBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14-20-21-19(22(14)12-15-7-4-3-5-8-15)25-13-16-9-6-10-17(11-16)18(23)24-2/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 353.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 51141111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).