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

C17H18F3N9O3S — CID 3639026

IUPAC2-[[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
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2n1
InChIInChI=1S/C17H18F3N9O3S/c1-3-21-13-24-14(22-4-2)28-15(25-13)26-27-16(28)33-8-12(30)23-10-6-5-9(17(18,19)20)7-11(10)29(31)32/h5-7H,3-4,8H2,1-2H3,(H,23,30)(H2,21,22,24,25,26)
InChIKeyOGFMPOLCRCYRGO-UHFFFAOYSA-N
MW485.45 g/mol
LogP3.04
Rot. Bonds9

About 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

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 (PubChem CID 3639026) has the molecular formula C17H18F3N9O3S and a molecular weight of 485.45 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-nitro-4-(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-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3639026
Molecular FormulaC17H18F3N9O3S
Molecular Weight485.45 g/mol
Exact Mass485.12
IUPAC Name2-[[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
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2n1
InChIInChI=1S/C17H18F3N9O3S/c1-3-21-13-24-14(22-4-2)28-15(25-13)26-27-16(28)33-8-12(30)23-10-6-5-9(17(18,19)20)7-11(10)29(31)32/h5-7H,3-4,8H2,1-2H3,(H,23,30)(H2,21,22,24,25,26)
InChIKeyOGFMPOLCRCYRGO-UHFFFAOYSA-N
XLogP3.04
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitro-4-(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-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3639026) is 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.
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-nitro-4-(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-nitro-4-(trifluoromethyl)phenyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])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-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OGFMPOLCRCYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N9O3S/c1-3-21-13-24-14(22-4-2)28-15(25-13)26-27-16(28)33-8-12(30)23-10-6-5-9(17(18,19)20)7-11(10)29(31)32/h5-7H,3-4,8H2,1-2H3,(H,23,30)(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-nitro-4-(trifluoromethyl)phenyl]acetamide?
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 has a molecular weight of 485.45 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3639026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).