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

C15H19N3O3S — CID 646881

IUPACmethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)OC
InChIInChI=1S/C15H19N3O3S/c1-4-18-13(9-21-12-8-6-5-7-11(12)2)16-17-15(18)22-10-14(19)20-3/h5-8H,4,9-10H2,1-3H3
InChIKeyTZAUCKOISGQWGD-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.45
Rot. Bonds7

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

methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 646881) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID646881
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namemethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)OC
InChIInChI=1S/C15H19N3O3S/c1-4-18-13(9-21-12-8-6-5-7-11(12)2)16-17-15(18)22-10-14(19)20-3/h5-8H,4,9-10H2,1-3H3
InChIKeyTZAUCKOISGQWGD-UHFFFAOYSA-N
XLogP2.45
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 646881) is methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(COc2ccccc2C)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is TZAUCKOISGQWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-18-13(9-21-12-8-6-5-7-11(12)2)16-17-15(18)22-10-14(19)20-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 321.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 646881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).