6-octylsulfanyl-1,2,4-triazine

C11H19N3S — CID 70269580

IUPAC6-octylsulfanyl-1,2,4-triazine
SMILESCCCCCCCCSc1cncnn1
InChIInChI=1S/C11H19N3S/c1-2-3-4-5-6-7-8-15-11-9-12-10-13-14-11/h9-10H,2-8H2,1H3
InChIKeyJDPNHYCMARLICB-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.32
Rot. Bonds8

About 6-octylsulfanyl-1,2,4-triazine

6-octylsulfanyl-1,2,4-triazine (PubChem CID 70269580) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 6-octylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name6-octylsulfanyl-1,2,4-triazine
PubChem CID70269580
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name6-octylsulfanyl-1,2,4-triazine
SMILESCCCCCCCCSc1cncnn1
InChIInChI=1S/C11H19N3S/c1-2-3-4-5-6-7-8-15-11-9-12-10-13-14-11/h9-10H,2-8H2,1H3
InChIKeyJDPNHYCMARLICB-UHFFFAOYSA-N
XLogP3.32
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-octylsulfanyl-1,2,4-triazine?
The IUPAC name of 6-octylsulfanyl-1,2,4-triazine (CID 70269580) is 6-octylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 6-octylsulfanyl-1,2,4-triazine?
The canonical SMILES for 6-octylsulfanyl-1,2,4-triazine is CCCCCCCCSc1cncnn1.
What is the InChIKey of 6-octylsulfanyl-1,2,4-triazine?
The InChIKey is JDPNHYCMARLICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-2-3-4-5-6-7-8-15-11-9-12-10-13-14-11/h9-10H,2-8H2,1H3.
What are the key properties of 6-octylsulfanyl-1,2,4-triazine?
6-octylsulfanyl-1,2,4-triazine has a molecular weight of 225.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 70269580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).