3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

C12H9N7S2 — CID 155558647

IUPAC3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCSc1nncc(-c2cnnc(Sc3ccccn3)n2)n1
InChIInChI=1S/C12H9N7S2/c1-20-11-16-8(6-14-18-11)9-7-15-19-12(17-9)21-10-4-2-3-5-13-10/h2-7H,1H3
InChIKeyGCNXIHGALVLXHX-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.99
Rot. Bonds4

About 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (PubChem CID 155558647) has the molecular formula C12H9N7S2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
PubChem CID155558647
Molecular FormulaC12H9N7S2
Molecular Weight315.39 g/mol
Exact Mass315.04
IUPAC Name3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCSc1nncc(-c2cnnc(Sc3ccccn3)n2)n1
InChIInChI=1S/C12H9N7S2/c1-20-11-16-8(6-14-18-11)9-7-15-19-12(17-9)21-10-4-2-3-5-13-10/h2-7H,1H3
InChIKeyGCNXIHGALVLXHX-UHFFFAOYSA-N
XLogP1.99
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (CID 155558647) is 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is CSc1nncc(-c2cnnc(Sc3ccccn3)n2)n1.
What is the InChIKey of 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The InChIKey is GCNXIHGALVLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7S2/c1-20-11-16-8(6-14-18-11)9-7-15-19-12(17-9)21-10-4-2-3-5-13-10/h2-7H,1H3.
What are the key properties of 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine has a molecular weight of 315.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(3-pyridin-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is sourced from PubChem (CID 155558647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).