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

C21H30N8O2S — CID 55911528

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)NCCCCOc3ccc(C)cc3)nnc2n1
InChIInChI=1S/C21H30N8O2S/c1-4-22-18-25-19(23-5-2)29-20(26-18)27-28-21(29)32-14-17(30)24-12-6-7-13-31-16-10-8-15(3)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H,24,30)(H2,22,23,25,26,27)
InChIKeyHPOHQGYKSGFLSU-UHFFFAOYSA-N
MW458.59 g/mol
LogP2.76
Rot. Bonds13

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]acetamide (PubChem CID 55911528) has the molecular formula C21H30N8O2S and a molecular weight of 458.59 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-(4-methylphenoxy)butyl]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-(4-methylphenoxy)butyl]acetamide
PubChem CID55911528
Molecular FormulaC21H30N8O2S
Molecular Weight458.59 g/mol
Exact Mass458.22
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)NCCCCOc3ccc(C)cc3)nnc2n1
InChIInChI=1S/C21H30N8O2S/c1-4-22-18-25-19(23-5-2)29-20(26-18)27-28-21(29)32-14-17(30)24-12-6-7-13-31-16-10-8-15(3)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H,24,30)(H2,22,23,25,26,27)
InChIKeyHPOHQGYKSGFLSU-UHFFFAOYSA-N
XLogP2.76
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]acetamide with MolForge

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Related Compounds

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7521963
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55954613
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55945185
N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
CID 55857719
2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55854091
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55912047
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
CID 18575196
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 33108068
N-(3-ethoxypropyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17405897
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55865345

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-(4-methylphenoxy)butyl]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-(4-methylphenoxy)butyl]acetamide (CID 55911528) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]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-(4-methylphenoxy)butyl]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-(4-methylphenoxy)butyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)NCCCCOc3ccc(C)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-(4-methylphenoxy)butyl]acetamide?
The InChIKey is HPOHQGYKSGFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O2S/c1-4-22-18-25-19(23-5-2)29-20(26-18)27-28-21(29)32-14-17(30)24-12-6-7-13-31-16-10-8-15(3)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(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-[4-(4-methylphenoxy)butyl]acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 2.76, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-(4-methylphenoxy)butyl]acetamide is sourced from PubChem (CID 55911528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).