7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

C13H13Br2N5 — CID 13385735

IUPAC7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCCN(CC)c1nc2cc(Br)c(Br)cc2n2cnnc12
InChIInChI=1S/C13H13Br2N5/c1-3-19(4-2)12-13-18-16-7-20(13)11-6-9(15)8(14)5-10(11)17-12/h5-7H,3-4H2,1-2H3
InChIKeyFKKFICHINCMWRB-UHFFFAOYSA-N
MW399.09 g/mol
LogP3.65
Rot. Bonds3

About 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (PubChem CID 13385735) has the molecular formula C13H13Br2N5 and a molecular weight of 399.09 g/mol. Its IUPAC name is 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.

Molecular Properties

Compound Name7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PubChem CID13385735
Molecular FormulaC13H13Br2N5
Molecular Weight399.09 g/mol
Exact Mass396.95
IUPAC Name7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCCN(CC)c1nc2cc(Br)c(Br)cc2n2cnnc12
InChIInChI=1S/C13H13Br2N5/c1-3-19(4-2)12-13-18-16-7-20(13)11-6-9(15)8(14)5-10(11)17-12/h5-7H,3-4H2,1-2H3
InChIKeyFKKFICHINCMWRB-UHFFFAOYSA-N
XLogP3.65
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.09
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The IUPAC name of 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (CID 13385735) is 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.
What is the SMILES notation for 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The canonical SMILES for 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is CCN(CC)c1nc2cc(Br)c(Br)cc2n2cnnc12.
What is the InChIKey of 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The InChIKey is FKKFICHINCMWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N5/c1-3-19(4-2)12-13-18-16-7-20(13)11-6-9(15)8(14)5-10(11)17-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine has a molecular weight of 399.09 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dibromo-N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is sourced from PubChem (CID 13385735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).