5-(decylamino)-2H-1,2,4-triazine-3-thione

C13H24N4S — CID 23412228

IUPAC5-(decylamino)-2H-1,2,4-triazine-3-thione
SMILESCCCCCCCCCCNc1cn[nH]c(=S)n1
InChIInChI=1S/C13H24N4S/c1-2-3-4-5-6-7-8-9-10-14-12-11-15-17-13(18)16-12/h11H,2-10H2,1H3,(H2,14,16,17,18)
InChIKeyHXQNOICWQPAARH-UHFFFAOYSA-N
MW268.43 g/mol
LogP4.09
Rot. Bonds10

About 5-(decylamino)-2H-1,2,4-triazine-3-thione

5-(decylamino)-2H-1,2,4-triazine-3-thione (PubChem CID 23412228) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 5-(decylamino)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(decylamino)-2H-1,2,4-triazine-3-thione
PubChem CID23412228
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name5-(decylamino)-2H-1,2,4-triazine-3-thione
SMILESCCCCCCCCCCNc1cn[nH]c(=S)n1
InChIInChI=1S/C13H24N4S/c1-2-3-4-5-6-7-8-9-10-14-12-11-15-17-13(18)16-12/h11H,2-10H2,1H3,(H2,14,16,17,18)
InChIKeyHXQNOICWQPAARH-UHFFFAOYSA-N
XLogP4.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(decylamino)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(decylamino)-2H-1,2,4-triazine-3-thione (CID 23412228) is 5-(decylamino)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(decylamino)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(decylamino)-2H-1,2,4-triazine-3-thione is CCCCCCCCCCNc1cn[nH]c(=S)n1.
What is the InChIKey of 5-(decylamino)-2H-1,2,4-triazine-3-thione?
The InChIKey is HXQNOICWQPAARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-2-3-4-5-6-7-8-9-10-14-12-11-15-17-13(18)16-12/h11H,2-10H2,1H3,(H2,14,16,17,18).
What are the key properties of 5-(decylamino)-2H-1,2,4-triazine-3-thione?
5-(decylamino)-2H-1,2,4-triazine-3-thione has a molecular weight of 268.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(decylamino)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).