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

C16H18BrN7OS — CID 18575196

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
SMILESCCNc1nc(NCC)n2c(SCC(=O)c3cccc(Br)c3)nnc2n1
InChIInChI=1S/C16H18BrN7OS/c1-3-18-13-20-14(19-4-2)24-15(21-13)22-23-16(24)26-9-12(25)10-6-5-7-11(17)8-10/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyQYSLODQLZSTNIS-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.12
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone (PubChem CID 18575196) has the molecular formula C16H18BrN7OS and a molecular weight of 436.34 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-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
PubChem CID18575196
Molecular FormulaC16H18BrN7OS
Molecular Weight436.34 g/mol
Exact Mass435.05
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
SMILESCCNc1nc(NCC)n2c(SCC(=O)c3cccc(Br)c3)nnc2n1
InChIInChI=1S/C16H18BrN7OS/c1-3-18-13-20-14(19-4-2)24-15(21-13)22-23-16(24)26-9-12(25)10-6-5-7-11(17)8-10/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyQYSLODQLZSTNIS-UHFFFAOYSA-N
XLogP3.12
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-[[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]-1-naphthalen-1-ylethanone
CID 7522034
dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317659
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-[(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
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
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55865345
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]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2339973
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
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 5058997

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-(3-bromophenyl)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-(3-bromophenyl)ethanone (CID 18575196) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)ethanone is CCNc1nc(NCC)n2c(SCC(=O)c3cccc(Br)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-(3-bromophenyl)ethanone?
The InChIKey is QYSLODQLZSTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7OS/c1-3-18-13-20-14(19-4-2)24-15(21-13)22-23-16(24)26-9-12(25)10-6-5-7-11(17)8-10/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21,22).
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-(3-bromophenyl)ethanone?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone has a molecular weight of 436.34 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 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]-1-(3-bromophenyl)ethanone is sourced from PubChem (CID 18575196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).