3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

C12H16N6S2 — CID 52949441

IUPAC3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCCCSc1nncc(-c2cnnc(SCCC)n2)n1
InChIInChI=1S/C12H16N6S2/c1-3-5-19-11-15-9(7-13-17-11)10-8-14-18-12(16-10)20-6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyNXRAAJFGITUAPG-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.73
Rot. Bonds7

About 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (PubChem CID 52949441) has the molecular formula C12H16N6S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
PubChem CID52949441
Molecular FormulaC12H16N6S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Name3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCCCSc1nncc(-c2cnnc(SCCC)n2)n1
InChIInChI=1S/C12H16N6S2/c1-3-5-19-11-15-9(7-13-17-11)10-8-14-18-12(16-10)20-6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyNXRAAJFGITUAPG-UHFFFAOYSA-N
XLogP2.73
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The IUPAC name of 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (CID 52949441) is 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.
What is the SMILES notation for 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The canonical SMILES for 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is CCCSc1nncc(-c2cnnc(SCCC)n2)n1.
What is the InChIKey of 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The InChIKey is NXRAAJFGITUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S2/c1-3-5-19-11-15-9(7-13-17-11)10-8-14-18-12(16-10)20-6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine has a molecular weight of 308.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is sourced from PubChem (CID 52949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).