3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole

C20H23N3OS — CID 126100832

IUPAC3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(Cc2ccccc2)nnc1SCCOc1ccccc1
InChIInChI=1S/C20H23N3OS/c1-2-13-23-19(16-17-9-5-3-6-10-17)21-22-20(23)25-15-14-24-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKeyFEMPGTLTOBSJCJ-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.45
Rot. Bonds9

About 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole

3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole (PubChem CID 126100832) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
PubChem CID126100832
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(Cc2ccccc2)nnc1SCCOc1ccccc1
InChIInChI=1S/C20H23N3OS/c1-2-13-23-19(16-17-9-5-3-6-10-17)21-22-20(23)25-15-14-24-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKeyFEMPGTLTOBSJCJ-UHFFFAOYSA-N
XLogP4.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole (CID 126100832) is 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole is CCCn1c(Cc2ccccc2)nnc1SCCOc1ccccc1.
What is the InChIKey of 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole?
The InChIKey is FEMPGTLTOBSJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-2-13-23-19(16-17-9-5-3-6-10-17)21-22-20(23)25-15-14-24-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3.
What are the key properties of 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole?
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole has a molecular weight of 353.49 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 126100832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).