4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole

C17H17N3OS — CID 84603816

IUPAC4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCCOc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-14-7-5-6-10-16(14)20-13-18-19-17(20)22-12-11-21-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3
InChIKeyQADSZFHAPYKPDD-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.75
Rot. Bonds6

About 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole

4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole (PubChem CID 84603816) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
PubChem CID84603816
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCCOc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-14-7-5-6-10-16(14)20-13-18-19-17(20)22-12-11-21-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3
InChIKeyQADSZFHAPYKPDD-UHFFFAOYSA-N
XLogP3.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole (CID 84603816) is 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole is Cc1ccccc1-n1cnnc1SCCOc1ccccc1.
What is the InChIKey of 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is QADSZFHAPYKPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-14-7-5-6-10-16(14)20-13-18-19-17(20)22-12-11-21-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3.
What are the key properties of 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 84603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).