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

C17H18ClF3N8OS — CID 2339505

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1
InChIInChI=1S/C17H18ClF3N8OS/c1-3-22-13-25-14(23-4-2)29-15(26-13)27-28-16(29)31-8-12(30)24-11-7-9(17(19,20)21)5-6-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,24,30)(H2,22,23,25,26,27)
InChIKeyCAPFIJTYQYVWKT-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.79
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2339505) has the molecular formula C17H18ClF3N8OS and a molecular weight of 474.90 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-chloro-5-(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-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2339505
Molecular FormulaC17H18ClF3N8OS
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1
InChIInChI=1S/C17H18ClF3N8OS/c1-3-22-13-25-14(23-4-2)29-15(26-13)27-28-16(29)31-8-12(30)24-11-7-9(17(19,20)21)5-6-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,24,30)(H2,22,23,25,26,27)
InChIKeyCAPFIJTYQYVWKT-UHFFFAOYSA-N
XLogP3.79
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.79
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-chloro-5-(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-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 2339505) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-chloro-5-(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-chloro-5-(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-chloro-5-(trifluoromethyl)phenyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)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-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CAPFIJTYQYVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N8OS/c1-3-22-13-25-14(23-4-2)29-15(26-13)27-28-16(29)31-8-12(30)24-11-7-9(17(19,20)21)5-6-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,24,30)(H2,22,23,25,26,27).
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-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 474.90 g/mol, XLogP of 3.79, 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-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2339505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).