3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine

C27H35N3S2 — CID 134612536

IUPAC3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine
SMILESCCCCCCCCCCCCSSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H35N3S2/c1-2-3-4-5-6-7-8-9-10-17-22-31-32-27-28-25(23-18-13-11-14-19-23)26(29-30-27)24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3
InChIKeyBCOKADUKCGNNGY-UHFFFAOYSA-N
MW465.73 g/mol
LogP8.87
Rot. Bonds15

About 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine

3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine (PubChem CID 134612536) has the molecular formula C27H35N3S2 and a molecular weight of 465.73 g/mol. Its IUPAC name is 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine
PubChem CID134612536
Molecular FormulaC27H35N3S2
Molecular Weight465.73 g/mol
Exact Mass465.23
IUPAC Name3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine
SMILESCCCCCCCCCCCCSSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H35N3S2/c1-2-3-4-5-6-7-8-9-10-17-22-31-32-27-28-25(23-18-13-11-14-19-23)26(29-30-27)24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3
InChIKeyBCOKADUKCGNNGY-UHFFFAOYSA-N
XLogP8.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)disulfanyl]-5,6-diphenyl-1,2,4-triazine
CID 134612583
6-heptylsulfanyl-3,4-diphenylpyridazine
CID 11035840
3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
2,4-bis(octyldisulfanyl)pyrimidine
CID 19832782
1,1'-biphenyl;hexadecane
CID 173308514
4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one
CID 21422679
3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
CID 6409075
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
(heptyldisulfanyl)methylbenzene
CID 141419061
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 23745984
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696

Frequently Asked Questions

What is the IUPAC name of 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine (CID 134612536) is 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine is CCCCCCCCCCCCSSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is BCOKADUKCGNNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3S2/c1-2-3-4-5-6-7-8-9-10-17-22-31-32-27-28-25(23-18-13-11-14-19-23)26(29-30-27)24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3.
What are the key properties of 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine?
3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 465.73 g/mol, XLogP of 8.87, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecyldisulfanyl)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 134612536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).