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

C18H24N8OS — CID 7287266

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2n1
InChIInChI=1S/C18H24N8OS/c1-4-12-7-9-13(10-8-12)21-14(27)11-28-18-25-24-17-23-15(19-5-2)22-16(20-6-3)26(17)18/h7-10H,4-6,11H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyJSVVSLZATDTHTJ-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.68
Rot. Bonds9

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 7287266) has the molecular formula C18H24N8OS and a molecular weight of 400.51 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-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID7287266
Molecular FormulaC18H24N8OS
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2n1
InChIInChI=1S/C18H24N8OS/c1-4-12-7-9-13(10-8-12)21-14(27)11-28-18-25-24-17-23-15(19-5-2)22-16(20-6-3)26(17)18/h7-10H,4-6,11H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyJSVVSLZATDTHTJ-UHFFFAOYSA-N
XLogP2.68
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.68
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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Related Compounds

2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]thio}-N-phenylacetamide
CID 2236683
2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl}-N-phenylpropanamide
CID 3572223
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3639026
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 4409170
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 4531633
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
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 7287262
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7287267
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7287268
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(4-bromo-2-fluorophenyl)acetamide
CID 18575180
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988

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-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 7287266) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
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-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(CC)cc3)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-(4-ethylphenyl)acetamide?
The InChIKey is JSVVSLZATDTHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8OS/c1-4-12-7-9-13(10-8-12)21-14(27)11-28-18-25-24-17-23-15(19-5-2)22-16(20-6-3)26(17)18/h7-10H,4-6,11H2,1-3H3,(H,21,27)(H2,19,20,22,23,24).
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-(4-ethylphenyl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 400.51 g/mol, XLogP of 2.68, 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-(4-ethylphenyl)acetamide is sourced from PubChem (CID 7287266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).