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

C20H16N6S3 — CID 10048671

IUPAC3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(Sc3ccc(-c4cnnc(SC)n4)cc3)cc2)n1
InChIInChI=1S/C20H16N6S3/c1-27-19-23-17(11-21-25-19)13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)18-12-22-26-20(24-18)28-2/h3-12H,1-2H3
InChIKeyJGQLWZYMUWJVEJ-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.99
Rot. Bonds6

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

3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine (PubChem CID 10048671) has the molecular formula C20H16N6S3 and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine
PubChem CID10048671
Molecular FormulaC20H16N6S3
Molecular Weight436.59 g/mol
Exact Mass436.06
IUPAC Name3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(Sc3ccc(-c4cnnc(SC)n4)cc3)cc2)n1
InChIInChI=1S/C20H16N6S3/c1-27-19-23-17(11-21-25-19)13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)18-12-22-26-20(24-18)28-2/h3-12H,1-2H3
InChIKeyJGQLWZYMUWJVEJ-UHFFFAOYSA-N
XLogP4.99
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]sulfanylphenyl]-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine (CID 10048671) is 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine is CSc1nncc(-c2ccc(Sc3ccc(-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]sulfanylphenyl]-1,2,4-triazine?
The InChIKey is JGQLWZYMUWJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S3/c1-27-19-23-17(11-21-25-19)13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)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]sulfanylphenyl]-1,2,4-triazine?
3-methylsulfanyl-5-[4-[4-(3-methylsulfanyl-1,2,4-triazin-5-yl)phenyl]sulfanylphenyl]-1,2,4-triazine has a molecular weight of 436.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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]sulfanylphenyl]-1,2,4-triazine is sourced from PubChem (CID 10048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).