5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole

C17H17N3OS — CID 7557018

IUPAC5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCCOc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H17N3OS/c1-13-7-9-14(10-8-13)16-18-17(20-19-16)22-12-11-21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19,20)
InChIKeyGQUBLGLCXSFQTG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.95
Rot. Bonds6

About 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole

5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 7557018) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
PubChem CID7557018
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCCOc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H17N3OS/c1-13-7-9-14(10-8-13)16-18-17(20-19-16)22-12-11-21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19,20)
InChIKeyGQUBLGLCXSFQTG-UHFFFAOYSA-N
XLogP3.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 47057673
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
CID 8570389
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole (CID 7557018) is 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole is Cc1ccc(-c2nc(SCCOc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is GQUBLGLCXSFQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-7-9-14(10-8-13)16-18-17(20-19-16)22-12-11-21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19,20).
What are the key properties of 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole?
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7557018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).