3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole

C24H23N3OS — CID 3453939

IUPAC3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(OCCSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23N3OS/c1-18-11-13-22(14-12-18)28-15-16-29-24-26-25-23(20-8-6-7-19(2)17-20)27(24)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3
InChIKeyHZYHBJYASIKRIV-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.72
Rot. Bonds7

About 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole

3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 3453939) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
PubChem CID3453939
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(OCCSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23N3OS/c1-18-11-13-22(14-12-18)28-15-16-29-24-26-25-23(20-8-6-7-19(2)17-20)27(24)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3
InChIKeyHZYHBJYASIKRIV-UHFFFAOYSA-N
XLogP5.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.72
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

4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-(1,3-benzodioxol-5-yl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4578950
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 2446399
2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
CID 5228080
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole (CID 3453939) is 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole is Cc1ccc(OCCSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is HZYHBJYASIKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-18-11-13-22(14-12-18)28-15-16-29-24-26-25-23(20-8-6-7-19(2)17-20)27(24)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3.
What are the key properties of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole?
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 401.54 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3453939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).