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

C18H24N8OS — CID 7521963

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)NCc3ccc(C)cc3)nnc2n1
InChIInChI=1S/C18H24N8OS/c1-4-19-15-22-16(20-5-2)26-17(23-15)24-25-18(26)28-11-14(27)21-10-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyYLEHUFIGDSBLMB-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.10
Rot. Bonds9

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 7521963) has the molecular formula C18H24N8OS and a molecular weight of 400.51 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-methylphenyl)methyl]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-methylphenyl)methyl]acetamide
PubChem CID7521963
Molecular FormulaC18H24N8OS
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)NCc3ccc(C)cc3)nnc2n1
InChIInChI=1S/C18H24N8OS/c1-4-19-15-22-16(20-5-2)26-17(23-15)24-25-18(26)28-11-14(27)21-10-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyYLEHUFIGDSBLMB-UHFFFAOYSA-N
XLogP2.10
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', '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-methylphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
CID 55856817
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]-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55945185
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-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 2339956
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 55498715
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-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
CID 18575196
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 18575195
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2339950
2-[(4-amino-6-ethyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 35759792

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-methylphenyl)methyl]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-methylphenyl)methyl]acetamide (CID 7521963) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]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-methylphenyl)methyl]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-methylphenyl)methyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)NCc3ccc(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-methylphenyl)methyl]acetamide?
The InChIKey is YLEHUFIGDSBLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8OS/c1-4-19-15-22-16(20-5-2)26-17(23-15)24-25-18(26)28-11-14(27)21-10-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(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-[(4-methylphenyl)methyl]acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 400.51 g/mol, XLogP of 2.10, 9 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-methylphenyl)methyl]acetamide is sourced from PubChem (CID 7521963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).