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

C24H28N8OS — CID 5187795

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)nnc2n1
InChIInChI=1S/C24H28N8OS/c1-5-25-21-28-22(26-6-2)32-23(29-21)30-31-24(32)34-19(17-10-8-7-9-11-17)20(33)27-18-14-15(3)12-13-16(18)4/h7-14,19H,5-6H2,1-4H3,(H,27,33)(H2,25,26,28,29,30)
InChIKeyOQFKRJSZXCLMSF-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.47
Rot. Bonds9

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 5187795) has the molecular formula C24H28N8OS and a molecular weight of 476.61 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-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID5187795
Molecular FormulaC24H28N8OS
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)nnc2n1
InChIInChI=1S/C24H28N8OS/c1-5-25-21-28-22(26-6-2)32-23(29-21)30-31-24(32)34-19(17-10-8-7-9-11-17)20(33)27-18-14-15(3)12-13-16(18)4/h7-14,19H,5-6H2,1-4H3,(H,27,33)(H2,25,26,28,29,30)
InChIKeyOQFKRJSZXCLMSF-UHFFFAOYSA-N
XLogP4.47
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
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-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 5187795) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
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-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3C)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-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is OQFKRJSZXCLMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8OS/c1-5-25-21-28-22(26-6-2)32-23(29-21)30-31-24(32)34-19(17-10-8-7-9-11-17)20(33)27-18-14-15(3)12-13-16(18)4/h7-14,19H,5-6H2,1-4H3,(H,27,33)(H2,25,26,28,29,30).
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-(2,5-dimethylphenyl)-2-phenylacetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 476.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 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-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 5187795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).