2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C13H14N3O3S- — CID 6952051

IUPAC2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1OCc1nnc(SCC(=O)[O-])n1C
InChIInChI=1S/C13H15N3O3S/c1-9-5-3-4-6-10(9)19-7-11-14-15-13(16(11)2)20-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)/p-1
InChIKeyIBPBCAWZRNPHJH-UHFFFAOYSA-M
MW292.34 g/mol
LogP0.54
Rot. Bonds6

About 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6952051) has the molecular formula C13H14N3O3S- and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6952051
Molecular FormulaC13H14N3O3S-
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1OCc1nnc(SCC(=O)[O-])n1C
InChIInChI=1S/C13H15N3O3S/c1-9-5-3-4-6-10(9)19-7-11-14-15-13(16(11)2)20-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)/p-1
InChIKeyIBPBCAWZRNPHJH-UHFFFAOYSA-M
XLogP0.54
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187
1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498161
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1232451
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3944669
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1154776
dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 17304383
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3192352

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6952051) is 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccccc1OCc1nnc(SCC(=O)[O-])n1C.
What is the InChIKey of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IBPBCAWZRNPHJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O3S/c1-9-5-3-4-6-10(9)19-7-11-14-15-13(16(11)2)20-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 292.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6952051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).