4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole

C17H17N3OS — CID 78762575

IUPAC4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCn1c(SCCOc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-20-16(14-8-4-2-5-9-14)18-19-17(20)22-13-12-21-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyHADNCTURHADCSJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.65
Rot. Bonds6

About 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole

4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole (PubChem CID 78762575) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
PubChem CID78762575
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCn1c(SCCOc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-20-16(14-8-4-2-5-9-14)18-19-17(20)22-13-12-21-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyHADNCTURHADCSJ-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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

3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010096
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 134066076
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole (CID 78762575) is 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole is Cn1c(SCCOc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The InChIKey is HADNCTURHADCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-20-16(14-8-4-2-5-9-14)18-19-17(20)22-13-12-21-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 78762575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).