2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C16H26N8O2S — CID 2339973

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCCNc1nc(NCC)n2c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nnc2n1
InChIInChI=1S/C16H26N8O2S/c1-5-17-13-19-14(18-6-2)24-15(20-13)21-22-16(24)27-9-12(25)23-7-10(3)26-11(4)8-23/h10-11H,5-9H2,1-4H3,(H2,17,18,19,20,21)/t10-,11-/m0/s1
InChIKeyRZTCZFAGNUHLMY-QWRGUYRKSA-N
MW394.51 g/mol
LogP1.11
Rot. Bonds7

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 2339973) has the molecular formula C16H26N8O2S and a molecular weight of 394.51 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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID2339973
Molecular FormulaC16H26N8O2S
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCCNc1nc(NCC)n2c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nnc2n1
InChIInChI=1S/C16H26N8O2S/c1-5-17-13-19-14(18-6-2)24-15(20-13)21-22-16(24)27-9-12(25)23-7-10(3)26-11(4)8-23/h10-11H,5-9H2,1-4H3,(H2,17,18,19,20,21)/t10-,11-/m0/s1
InChIKeyRZTCZFAGNUHLMY-QWRGUYRKSA-N
XLogP1.11
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone 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]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4075775
4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55884970
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]-1-naphthalen-1-ylethanone
CID 7522034
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
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-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 2339956
4-amino-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 7846530
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
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136890971
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-[[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

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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 2339973) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is CCNc1nc(NCC)n2c(SCC(=O)N3C[C@H](C)O[C@@H](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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is RZTCZFAGNUHLMY-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H26N8O2S/c1-5-17-13-19-14(18-6-2)24-15(20-13)21-22-16(24)27-9-12(25)23-7-10(3)26-11(4)8-23/h10-11H,5-9H2,1-4H3,(H2,17,18,19,20,21)/t10-,11-/m0/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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 394.51 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 2339973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).