N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine

C24H13BrN6O2 — CID 123312597

IUPACN-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine
SMILESBrC1C#CC(=Nc2nncn2-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C=C1
InChIInChI=1S/C24H13BrN6O2/c25-15-5-7-16(8-6-15)27-24-30-26-14-31(24)17-9-10-18-19(13-17)29-23(21-4-2-12-33-21)22(28-18)20-3-1-11-32-20/h1-5,7,9-15H
InChIKeyYYOHIVYZRKVOAD-UHFFFAOYSA-N
MW497.31 g/mol
LogP5.14
Rot. Bonds4

About N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine

N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine (PubChem CID 123312597) has the molecular formula C24H13BrN6O2 and a molecular weight of 497.31 g/mol. Its IUPAC name is N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine.

Molecular Properties

Compound NameN-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine
PubChem CID123312597
Molecular FormulaC24H13BrN6O2
Molecular Weight497.31 g/mol
Exact Mass496.03
IUPAC NameN-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine
SMILESBrC1C#CC(=Nc2nncn2-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C=C1
InChIInChI=1S/C24H13BrN6O2/c25-15-5-7-16(8-6-15)27-24-30-26-14-31(24)17-9-10-18-19(13-17)29-23(21-4-2-12-33-21)22(28-18)20-3-1-11-32-20/h1-5,7,9-15H
InChIKeyYYOHIVYZRKVOAD-UHFFFAOYSA-N
XLogP5.14
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine?
The IUPAC name of N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine (CID 123312597) is N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine.
What is the SMILES notation for N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine?
The canonical SMILES for N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine is BrC1C#CC(=Nc2nncn2-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C=C1.
What is the InChIKey of N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine?
The InChIKey is YYOHIVYZRKVOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrN6O2/c25-15-5-7-16(8-6-15)27-24-30-26-14-31(24)17-9-10-18-19(13-17)29-23(21-4-2-12-33-21)22(28-18)20-3-1-11-32-20/h1-5,7,9-15H.
What are the key properties of N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine?
N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine has a molecular weight of 497.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,2,4-triazol-3-yl]-4-bromocyclohex-2-en-5-yn-1-imine is sourced from PubChem (CID 123312597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).