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

C14H20N6S2 — CID 52940983

IUPAC3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCCCCSc1nncc(-c2cnnc(SCCCC)n2)n1
InChIInChI=1S/C14H20N6S2/c1-3-5-7-21-13-17-11(9-15-19-13)12-10-16-20-14(18-12)22-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyWFSQPEIEWUHMFA-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.51
Rot. Bonds9

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

3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (PubChem CID 52940983) has the molecular formula C14H20N6S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
PubChem CID52940983
Molecular FormulaC14H20N6S2
Molecular Weight336.49 g/mol
Exact Mass336.12
IUPAC Name3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCCCCSc1nncc(-c2cnnc(SCCCC)n2)n1
InChIInChI=1S/C14H20N6S2/c1-3-5-7-21-13-17-11(9-15-19-13)12-10-16-20-14(18-12)22-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyWFSQPEIEWUHMFA-UHFFFAOYSA-N
XLogP3.51
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.51
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 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The IUPAC name of 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (CID 52940983) is 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.
What is the SMILES notation for 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The canonical SMILES for 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is CCCCSc1nncc(-c2cnnc(SCCCC)n2)n1.
What is the InChIKey of 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The InChIKey is WFSQPEIEWUHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S2/c1-3-5-7-21-13-17-11(9-15-19-13)12-10-16-20-14(18-12)22-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine has a molecular weight of 336.49 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is sourced from PubChem (CID 52940983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).