5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine

C22H20N6S2 — CID 139070805

IUPAC5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine
SMILESc1ccc(-c2cnnc(SCCCCSc3nncc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C22H20N6S2/c1-3-9-17(10-4-1)19-15-23-27-21(25-19)29-13-7-8-14-30-22-26-20(16-24-28-22)18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2
InChIKeyLJBCHJNLCMGQEF-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.06
Rot. Bonds9

About 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine

5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine (PubChem CID 139070805) has the molecular formula C22H20N6S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine
PubChem CID139070805
Molecular FormulaC22H20N6S2
Molecular Weight432.58 g/mol
Exact Mass432.12
IUPAC Name5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine
SMILESc1ccc(-c2cnnc(SCCCCSc3nncc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C22H20N6S2/c1-3-9-17(10-4-1)19-15-23-27-21(25-19)29-13-7-8-14-30-22-26-20(16-24-28-22)18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2
InChIKeyLJBCHJNLCMGQEF-UHFFFAOYSA-N
XLogP5.06
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine?
The IUPAC name of 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine (CID 139070805) is 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine.
What is the SMILES notation for 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine?
The canonical SMILES for 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine is c1ccc(-c2cnnc(SCCCCSc3nncc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine?
The InChIKey is LJBCHJNLCMGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S2/c1-3-9-17(10-4-1)19-15-23-27-21(25-19)29-13-7-8-14-30-22-26-20(16-24-28-22)18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2.
What are the key properties of 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine?
5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine has a molecular weight of 432.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[4-[(5-phenyl-1,2,4-triazin-3-yl)sulfanyl]butylsulfanyl]-1,2,4-triazine is sourced from PubChem (CID 139070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).