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

C16H18BrN7OS — CID 5058997

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCCNc1nc(NCC)n2nc(SCC(=O)c3ccc(Br)cc3)nc2n1
InChIInChI=1S/C16H18BrN7OS/c1-3-18-13-20-14(19-4-2)24-15(21-13)22-16(23-24)26-9-12(25)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21,22,23)
InChIKeyZSBZWABDULBICW-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.12
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 5058997) 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[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID5058997
Molecular FormulaC16H18BrN7OS
Molecular Weight436.34 g/mol
Exact Mass435.05
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCCNc1nc(NCC)n2nc(SCC(=O)c3ccc(Br)cc3)nc2n1
InChIInChI=1S/C16H18BrN7OS/c1-3-18-13-20-14(19-4-2)24-15(21-13)22-16(23-24)26-9-12(25)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21,22,23)
InChIKeyZSBZWABDULBICW-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 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) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone is CCNc1nc(NCC)n2nc(SCC(=O)c3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is ZSBZWABDULBICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7OS/c1-3-18-13-20-14(19-4-2)24-15(21-13)22-16(23-24)26-9-12(25)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21,22,23).
What are the key properties of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-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[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 5058997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).