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

C18H24N8OS — CID 7287267

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2n1
InChIInChI=1S/C18H24N8OS/c1-5-19-15-22-16(20-6-2)26-17(23-15)24-25-18(26)28-10-14(27)21-13-8-7-11(3)12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeySVMJTPZGCRILJU-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.73
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 7287267) 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-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID7287267
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-(3,4-dimethylphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2n1
InChIInChI=1S/C18H24N8OS/c1-5-19-15-22-16(20-6-2)26-17(23-15)24-25-18(26)28-10-14(27)21-13-8-7-11(3)12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeySVMJTPZGCRILJU-UHFFFAOYSA-N
XLogP2.73
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.73
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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 4842920
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 648201
N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)thio]acetamide
CID 3344345
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
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-(2,5-dimethylphenyl)-2-phenylacetamide
CID 5187795
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-(4-fluorophenyl)acetamide
CID 7287268
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
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

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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 7287267) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)c(C)c3)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-(3,4-dimethylphenyl)acetamide?
The InChIKey is SVMJTPZGCRILJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8OS/c1-5-19-15-22-16(20-6-2)26-17(23-15)24-25-18(26)28-10-14(27)21-13-8-7-11(3)12(4)9-13/h7-9H,5-6,10H2,1-4H3,(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-(3,4-dimethylphenyl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 400.51 g/mol, XLogP of 2.73, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 7287267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).