5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione

C14H24N8S — CID 4186551

IUPAC5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione
SMILESCCNc1nc(NCC)n2c(=S)n(CN3CCCCC3)nc2n1
InChIInChI=1S/C14H24N8S/c1-3-15-11-17-12(16-4-2)22-13(18-11)19-21(14(22)23)10-20-8-6-5-7-9-20/h3-10H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyULYVXDLRUWKPSV-UHFFFAOYSA-N
MW336.47 g/mol
LogP1.96
Rot. Bonds6

About 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione

5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione (PubChem CID 4186551) has the molecular formula C14H24N8S and a molecular weight of 336.47 g/mol. Its IUPAC name is 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione.

Molecular Properties

Compound Name5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione
PubChem CID4186551
Molecular FormulaC14H24N8S
Molecular Weight336.47 g/mol
Exact Mass336.18
IUPAC Name5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione
SMILESCCNc1nc(NCC)n2c(=S)n(CN3CCCCC3)nc2n1
InChIInChI=1S/C14H24N8S/c1-3-15-11-17-12(16-4-2)22-13(18-11)19-21(14(22)23)10-20-8-6-5-7-9-20/h3-10H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyULYVXDLRUWKPSV-UHFFFAOYSA-N
XLogP1.96
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione?
The IUPAC name of 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione (CID 4186551) is 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione.
What is the SMILES notation for 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione?
The canonical SMILES for 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione is CCNc1nc(NCC)n2c(=S)n(CN3CCCCC3)nc2n1.
What is the InChIKey of 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione?
The InChIKey is ULYVXDLRUWKPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N8S/c1-3-15-11-17-12(16-4-2)22-13(18-11)19-21(14(22)23)10-20-8-6-5-7-9-20/h3-10H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione?
5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione has a molecular weight of 336.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione is sourced from PubChem (CID 4186551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).