3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine

C22H17N3S2 — CID 134612583

IUPAC3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine
SMILESCc1ccc(SSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3S2/c1-16-12-14-19(15-13-16)26-27-22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyYXHIDQNGIFXOIM-UHFFFAOYSA-N
MW387.53 g/mol
LogP6.31
Rot. Bonds5

About 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine

3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 134612583) has the molecular formula C22H17N3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine
PubChem CID134612583
Molecular FormulaC22H17N3S2
Molecular Weight387.53 g/mol
Exact Mass387.09
IUPAC Name3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine
SMILESCc1ccc(SSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3S2/c1-16-12-14-19(15-13-16)26-27-22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyYXHIDQNGIFXOIM-UHFFFAOYSA-N
XLogP6.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
5-(4-methylphenyl)-3-methylsulfanyl-6-pyridin-3-yl-1,2,4-triazine
CID 67430647
3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine
CID 134612536
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 23832988
5,6-bis(4-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazine
CID 7351661
N,N-dimethyl-6-(4-methylphenyl)-3-phenyl-1,2,4-triazin-5-amine
CID 6403262
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine
CID 59090361
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
CID 7842661
N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6408935
5-methyl-2-[5-methyl-4-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-4-(4-methylphenyl)pyrimidine
CID 102494252

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine (CID 134612583) is 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine is Cc1ccc(SSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is YXHIDQNGIFXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3S2/c1-16-12-14-19(15-13-16)26-27-22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine?
3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 387.53 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 134612583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).