3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

C19H23N3O2S — CID 112776936

IUPAC3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cccc(OCCSc2nnc(-c3ccco3)n2CC(C)C)c1
InChIInChI=1S/C19H23N3O2S/c1-14(2)13-22-18(17-8-5-9-24-17)20-21-19(22)25-11-10-23-16-7-4-6-15(3)12-16/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyOYNMITWNJATAKT-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.67
Rot. Bonds8

About 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 112776936) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID112776936
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cccc(OCCSc2nnc(-c3ccco3)n2CC(C)C)c1
InChIInChI=1S/C19H23N3O2S/c1-14(2)13-22-18(17-8-5-9-24-17)20-21-19(22)25-11-10-23-16-7-4-6-15(3)12-16/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyOYNMITWNJATAKT-UHFFFAOYSA-N
XLogP4.67
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776955
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447
2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31027284
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 126103907
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 112776960
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 112776936) is 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is Cc1cccc(OCCSc2nnc(-c3ccco3)n2CC(C)C)c1.
What is the InChIKey of 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is OYNMITWNJATAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14(2)13-22-18(17-8-5-9-24-17)20-21-19(22)25-11-10-23-16-7-4-6-15(3)12-16/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 357.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 112776936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).