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

C20H16N6S2 — CID 10069793

IUPAC3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(-c3ccc(-c4cnnc(SC)n4)cc3)cc2)n1
InChIInChI=1S/C20H16N6S2/c1-27-19-23-17(11-21-25-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-22-26-20(24-18)28-2/h3-12H,1-2H3
InChIKeyUIYQNDXYXMCHSA-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.50
Rot. Bonds5

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

3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine (PubChem CID 10069793) has the molecular formula C20H16N6S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine
PubChem CID10069793
Molecular FormulaC20H16N6S2
Molecular Weight404.52 g/mol
Exact Mass404.09
IUPAC Name3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(-c3ccc(-c4cnnc(SC)n4)cc3)cc2)n1
InChIInChI=1S/C20H16N6S2/c1-27-19-23-17(11-21-25-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-22-26-20(24-18)28-2/h3-12H,1-2H3
InChIKeyUIYQNDXYXMCHSA-UHFFFAOYSA-N
XLogP4.50
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine (CID 10069793) is 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine is CSc1nncc(-c2ccc(-c3ccc(-c4cnnc(SC)n4)cc3)cc2)n1.
What is the InChIKey of 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
The InChIKey is UIYQNDXYXMCHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S2/c1-27-19-23-17(11-21-25-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-22-26-20(24-18)28-2/h3-12H,1-2H3.
What are the key properties of 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine has a molecular weight of 404.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine is sourced from PubChem (CID 10069793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).