2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide

C22H24N8OS — CID 1260320

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2n1
InChIInChI=1S/C22H24N8OS/c1-3-23-19-25-20(24-4-2)30-21(26-19)27-28-22(30)32-15-18(31)29(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyCKQQJBYEGWXDJG-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.84
Rot. Bonds9

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 1260320) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID1260320
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2n1
InChIInChI=1S/C22H24N8OS/c1-3-23-19-25-20(24-4-2)30-21(26-19)27-28-22(30)32-15-18(31)29(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyCKQQJBYEGWXDJG-UHFFFAOYSA-N
XLogP3.84
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide (CID 1260320) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide is CCNc1nc(NCC)n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2n1.
What is the InChIKey of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is CKQQJBYEGWXDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-3-23-19-25-20(24-4-2)30-21(26-19)27-28-22(30)32-15-18(31)29(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 448.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1260320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).