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

C19H21N3OS — CID 126128169

IUPAC4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2SCCOc2ccccc2)cc1C
InChIInChI=1S/C19H21N3OS/c1-14-9-10-17(13-15(14)2)22-16(3)20-21-19(22)24-12-11-23-18-7-5-4-6-8-18/h4-10,13H,11-12H2,1-3H3
InChIKeyYLGJJDRVVSULNB-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.36
Rot. Bonds6

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

4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (PubChem CID 126128169) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
PubChem CID126128169
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2SCCOc2ccccc2)cc1C
InChIInChI=1S/C19H21N3OS/c1-14-9-10-17(13-15(14)2)22-16(3)20-21-19(22)24-12-11-23-18-7-5-4-6-8-18/h4-10,13H,11-12H2,1-3H3
InChIKeyYLGJJDRVVSULNB-UHFFFAOYSA-N
XLogP4.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373727
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (CID 126128169) is 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is Cc1ccc(-n2c(C)nnc2SCCOc2ccccc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is YLGJJDRVVSULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-9-10-17(13-15(14)2)22-16(3)20-21-19(22)24-12-11-23-18-7-5-4-6-8-18/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 339.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 126128169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).