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

C16H19FN8OS — CID 7287268

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1
InChIInChI=1S/C16H19FN8OS/c1-3-18-13-21-14(19-4-2)25-15(22-13)23-24-16(25)27-9-12(26)20-11-7-5-10(17)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,20,26)(H2,18,19,21,22,23)
InChIKeyWLRQWBQUONJPHP-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.25
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 7287268) has the molecular formula C16H19FN8OS and a molecular weight of 390.45 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-(4-fluorophenyl)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-fluorophenyl)acetamide
PubChem CID7287268
Molecular FormulaC16H19FN8OS
Molecular Weight390.45 g/mol
Exact Mass390.14
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1
InChIInChI=1S/C16H19FN8OS/c1-3-18-13-21-14(19-4-2)25-15(22-13)23-24-16(25)27-9-12(26)20-11-7-5-10(17)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,20,26)(H2,18,19,21,22,23)
InChIKeyWLRQWBQUONJPHP-UHFFFAOYSA-N
XLogP2.25
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.25
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

N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
N-(2-fluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2661072
2-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide
CID 3155205
2-[6-(dimethylamino)-4-(ethylamino)(1,3,5-triazin-2-ylthio)]-N-phenylpropanami de
CID 3155206
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 16305823
N-(2-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 701400
5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-amine
CID 980303
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2339896
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-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
N-(4-piperidin-1-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7603409

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-fluorophenyl)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-fluorophenyl)acetamide (CID 7287268) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)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-fluorophenyl)acetamide?
The InChIKey is WLRQWBQUONJPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN8OS/c1-3-18-13-21-14(19-4-2)25-15(22-13)23-24-16(25)27-9-12(26)20-11-7-5-10(17)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,20,26)(H2,18,19,21,22,23).
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-fluorophenyl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 390.45 g/mol, XLogP of 2.25, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 7287268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).