3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole

C18H19N3O2S — CID 1172532

IUPAC3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(OCc2nnc(SCc3ccccc3)n2C)c1
InChIInChI=1S/C18H19N3O2S/c1-21-17(12-23-16-10-6-9-15(11-16)22-2)19-20-18(21)24-13-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3
InChIKeyKELCDRUYVDFLDR-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.69
Rot. Bonds7

About 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole

3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole (PubChem CID 1172532) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
PubChem CID1172532
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(OCc2nnc(SCc3ccccc3)n2C)c1
InChIInChI=1S/C18H19N3O2S/c1-21-17(12-23-16-10-6-9-15(11-16)22-2)19-20-18(21)24-13-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3
InChIKeyKELCDRUYVDFLDR-UHFFFAOYSA-N
XLogP3.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole (CID 1172532) is 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole is COc1cccc(OCc2nnc(SCc3ccccc3)n2C)c1.
What is the InChIKey of 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is KELCDRUYVDFLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-21-17(12-23-16-10-6-9-15(11-16)22-2)19-20-18(21)24-13-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole?
3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 341.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 1172532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).