methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate

C18H17N3O3S — CID 60588252

IUPACmethyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCSc2ncn(-c3ccccc3)n2)c1
InChIInChI=1S/C18H17N3O3S/c1-23-17(22)14-6-5-9-16(12-14)24-10-11-25-18-19-13-21(20-18)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3
InChIKeyAUEPVNQIKZOEJO-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.22
Rot. Bonds7

About methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate

methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate (PubChem CID 60588252) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
PubChem CID60588252
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCSc2ncn(-c3ccccc3)n2)c1
InChIInChI=1S/C18H17N3O3S/c1-23-17(22)14-6-5-9-16(12-14)24-10-11-25-18-19-13-21(20-18)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3
InChIKeyAUEPVNQIKZOEJO-UHFFFAOYSA-N
XLogP3.22
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
The IUPAC name of methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate (CID 60588252) is methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate is COC(=O)c1cccc(OCCSc2ncn(-c3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
The InChIKey is AUEPVNQIKZOEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-17(22)14-6-5-9-16(12-14)24-10-11-25-18-19-13-21(20-18)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate is sourced from PubChem (CID 60588252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).