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

C18H27N9O2S — CID 56572605

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)N(CCC#N)C3CCOCC3)nnc2n1
InChIInChI=1S/C18H27N9O2S/c1-3-20-15-22-16(21-4-2)27-17(23-15)24-25-18(27)30-12-14(28)26(9-5-8-19)13-6-10-29-11-7-13/h13H,3-7,9-12H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyMJHTVZKNYHYMGY-UHFFFAOYSA-N
MW433.54 g/mol
LogP1.40
Rot. Bonds10

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide (PubChem CID 56572605) has the molecular formula C18H27N9O2S and a molecular weight of 433.54 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-cyanoethyl)-N-(oxan-4-yl)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-cyanoethyl)-N-(oxan-4-yl)acetamide
PubChem CID56572605
Molecular FormulaC18H27N9O2S
Molecular Weight433.54 g/mol
Exact Mass433.20
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)N(CCC#N)C3CCOCC3)nnc2n1
InChIInChI=1S/C18H27N9O2S/c1-3-20-15-22-16(21-4-2)27-17(23-15)24-25-18(27)30-12-14(28)26(9-5-8-19)13-6-10-29-11-7-13/h13H,3-7,9-12H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyMJHTVZKNYHYMGY-UHFFFAOYSA-N
XLogP1.40
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2-cyanoethyl)-N-(oxan-4-yl)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-(2-cyanoethyl)-N-(oxan-4-yl)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-cyanoethyl)-N-(oxan-4-yl)acetamide (CID 56572605) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(oxan-4-yl)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-cyanoethyl)-N-(oxan-4-yl)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-cyanoethyl)-N-(oxan-4-yl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)N(CCC#N)C3CCOCC3)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-cyanoethyl)-N-(oxan-4-yl)acetamide?
The InChIKey is MJHTVZKNYHYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9O2S/c1-3-20-15-22-16(21-4-2)27-17(23-15)24-25-18(27)30-12-14(28)26(9-5-8-19)13-6-10-29-11-7-13/h13H,3-7,9-12H2,1-2H3,(H2,20,21,22,23,24).
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-cyanoethyl)-N-(oxan-4-yl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide has a molecular weight of 433.54 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-cyanoethyl)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 56572605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).