3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole

C22H19N3S — CID 7841245

IUPAC3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESCc1ccccc1CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H19N3S/c1-17-10-8-9-13-19(17)16-26-22-24-23-21(18-11-4-2-5-12-18)25(22)20-14-6-3-7-15-20/h2-15H,16H2,1H3
InChIKeyPHJAUGFPTSIONI-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.54
Rot. Bonds5

About 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole

3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 7841245) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID7841245
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESCc1ccccc1CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H19N3S/c1-17-10-8-9-13-19(17)16-26-22-24-23-21(18-11-4-2-5-12-18)25(22)20-14-6-3-7-15-20/h2-15H,16H2,1H3
InChIKeyPHJAUGFPTSIONI-UHFFFAOYSA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
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-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (CID 7841245) is 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is Cc1ccccc1CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is PHJAUGFPTSIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-17-10-8-9-13-19(17)16-26-22-24-23-21(18-11-4-2-5-12-18)25(22)20-14-6-3-7-15-20/h2-15H,16H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 357.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 7841245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).