3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine

C24H21N3OS — CID 7842661

IUPAC3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
SMILESCc1cccc(OCCSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H21N3OS/c1-18-9-8-14-21(17-18)28-15-16-29-24-25-22(19-10-4-2-5-11-19)23(26-27-24)20-12-6-3-7-13-20/h2-14,17H,15-16H2,1H3
InChIKeyOZLKLDOLJXKQLF-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.69
Rot. Bonds7

About 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine

3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 7842661) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
PubChem CID7842661
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
SMILESCc1cccc(OCCSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H21N3OS/c1-18-9-8-14-21(17-18)28-15-16-29-24-25-22(19-10-4-2-5-11-19)23(26-27-24)20-12-6-3-7-13-20/h2-14,17H,15-16H2,1H3
InChIKeyOZLKLDOLJXKQLF-UHFFFAOYSA-N
XLogP5.69
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.69
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-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
CID 6409075
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
CID 6418668
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidin-4-amine
CID 40663342
5-[2-(3-methylphenoxy)ethylsulfanyl]pyridin-2-amine
CID 43302059
5,6-bis(4-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazine
CID 7351661
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575500
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
3-[2-(3-methylphenoxy)ethylsulfanyl]imidazo[1,5-a]pyridine
CID 47096251
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine (CID 7842661) is 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine is Cc1cccc(OCCSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is OZLKLDOLJXKQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-18-9-8-14-21(17-18)28-15-16-29-24-25-22(19-10-4-2-5-11-19)23(26-27-24)20-12-6-3-7-13-20/h2-14,17H,15-16H2,1H3.
What are the key properties of 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 399.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 7842661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).