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

C20H28N8OS — CID 2339956

IUPAC2-[[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
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc([C@H](C)CC)cc3)nnc2n1
InChIInChI=1S/C20H28N8OS/c1-5-13(4)14-8-10-15(11-9-14)23-16(29)12-30-20-27-26-19-25-17(21-6-2)24-18(22-7-3)28(19)20/h8-11,13H,5-7,12H2,1-4H3,(H,23,29)(H2,21,22,24,25,26)/t13-/m1/s1
InChIKeyPIGTWKJUJUVDSS-CYBMUJFWSA-N
MW428.57 g/mol
LogP3.63
Rot. Bonds10

About 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

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 (PubChem CID 2339956) has the molecular formula C20H28N8OS and a molecular weight of 428.57 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-[(2R)-butan-2-yl]phenyl]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-[(2R)-butan-2-yl]phenyl]acetamide
PubChem CID2339956
Molecular FormulaC20H28N8OS
Molecular Weight428.57 g/mol
Exact Mass428.21
IUPAC Name2-[[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
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc([C@H](C)CC)cc3)nnc2n1
InChIInChI=1S/C20H28N8OS/c1-5-13(4)14-8-10-15(11-9-14)23-16(29)12-30-20-27-26-19-25-17(21-6-2)24-18(22-7-3)28(19)20/h8-11,13H,5-7,12H2,1-4H3,(H,23,29)(H2,21,22,24,25,26)/t13-/m1/s1
InChIKeyPIGTWKJUJUVDSS-CYBMUJFWSA-N
XLogP3.63
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.63
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-[(2R)-butan-2-yl]phenyl]acetamide with MolForge

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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-[(2R)-butan-2-yl]phenyl]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-[(2R)-butan-2-yl]phenyl]acetamide (CID 2339956) is 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.
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-[(2R)-butan-2-yl]phenyl]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-[(2R)-butan-2-yl]phenyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc([C@H](C)CC)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-[(2R)-butan-2-yl]phenyl]acetamide?
The InChIKey is PIGTWKJUJUVDSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28N8OS/c1-5-13(4)14-8-10-15(11-9-14)23-16(29)12-30-20-27-26-19-25-17(21-6-2)24-18(22-7-3)28(19)20/h8-11,13H,5-7,12H2,1-4H3,(H,23,29)(H2,21,22,24,25,26)/t13-/m1/s1.
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-[(2R)-butan-2-yl]phenyl]acetamide?
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 has a molecular weight of 428.57 g/mol, XLogP of 3.63, 10 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-[(2R)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 2339956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).