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

C17H21BrN8OS — CID 2363268

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2n1
InChIInChI=1S/C17H21BrN8OS/c1-4-19-14-22-15(20-5-2)26-16(23-14)24-25-17(26)28-9-13(27)21-12-7-6-10(3)8-11(12)18/h6-8H,4-5,9H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyKDQOBENONQVOHD-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.18
Rot. Bonds8

About 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

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 (PubChem CID 2363268) has the molecular formula C17H21BrN8OS and a molecular weight of 465.38 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-bromo-4-methylphenyl)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-bromo-4-methylphenyl)acetamide
PubChem CID2363268
Molecular FormulaC17H21BrN8OS
Molecular Weight465.38 g/mol
Exact Mass464.07
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2n1
InChIInChI=1S/C17H21BrN8OS/c1-4-19-14-22-15(20-5-2)26-16(23-14)24-25-17(26)28-9-13(27)21-12-7-6-10(3)8-11(12)18/h6-8H,4-5,9H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyKDQOBENONQVOHD-UHFFFAOYSA-N
XLogP3.18
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.18
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-(2-bromo-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1296487
N-(2-bromo-4-methyl-phenyl)-2-[[5-ethyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073601
N-(2-bromo-4-methyl-phenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4713720
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-(3,4-dimethylphenyl)acetamide
CID 7287267
N-(2-bromo-4-methyl-phenyl)-2-[[4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073600
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
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
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18575189
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(2,6-dimethylphenyl)acetamide
CID 7287264
N-(2-bromo-4-methyl-phenyl)-2-[[5-(methylaminomethyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073606
N-(2-bromo-4-methyl-phenyl)-2-[[5-(methylsulfanylmethyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073607

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-bromo-4-methylphenyl)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-bromo-4-methylphenyl)acetamide (CID 2363268) is 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.
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-bromo-4-methylphenyl)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-bromo-4-methylphenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)cc3Br)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-bromo-4-methylphenyl)acetamide?
The InChIKey is KDQOBENONQVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN8OS/c1-4-19-14-22-15(20-5-2)26-16(23-14)24-25-17(26)28-9-13(27)21-12-7-6-10(3)8-11(12)18/h6-8H,4-5,9H2,1-3H3,(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-(2-bromo-4-methylphenyl)acetamide?
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 has a molecular weight of 465.38 g/mol, XLogP of 3.18, 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-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 2363268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).