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

C17H19F3N8OS — CID 18575189

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2n1
InChIInChI=1S/C17H19F3N8OS/c1-3-21-13-24-14(22-4-2)28-15(25-13)26-27-16(28)30-9-12(29)23-11-8-6-5-7-10(11)17(18,19)20/h5-8H,3-4,9H2,1-2H3,(H,23,29)(H2,21,22,24,25,26)
InChIKeyFFNSLTJHEOOYBR-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.13
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 18575189) has the molecular formula C17H19F3N8OS and a molecular weight of 440.46 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-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID18575189
Molecular FormulaC17H19F3N8OS
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2n1
InChIInChI=1S/C17H19F3N8OS/c1-3-21-13-24-14(22-4-2)28-15(25-13)26-27-16(28)30-9-12(29)23-11-8-6-5-7-10(11)17(18,19)20/h5-8H,3-4,9H2,1-2H3,(H,23,29)(H2,21,22,24,25,26)
InChIKeyFFNSLTJHEOOYBR-UHFFFAOYSA-N
XLogP3.13
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.13
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-[[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-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-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2363268
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2307909

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-(trifluoromethyl)phenyl]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-[2-(trifluoromethyl)phenyl]acetamide (CID 18575189) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]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-[2-(trifluoromethyl)phenyl]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-[2-(trifluoromethyl)phenyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3C(F)(F)F)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-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FFNSLTJHEOOYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8OS/c1-3-21-13-24-14(22-4-2)28-15(25-13)26-27-16(28)30-9-12(29)23-11-8-6-5-7-10(11)17(18,19)20/h5-8H,3-4,9H2,1-2H3,(H,23,29)(H2,21,22,24,25,26).
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-(trifluoromethyl)phenyl]acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 3.13, 8 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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18575189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).