N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide

C28H22BrN7O — CID 23575261

IUPACN-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)C(=O)c2cnc3ccccc3n2)cc1
InChIInChI=1S/C28H22BrN7O/c29-23-11-9-20(10-12-23)13-14-35(28(37)26-16-31-24-3-1-2-4-25(24)33-26)18-27-34-32-19-36(27)17-22-7-5-21(15-30)6-8-22/h1-12,16,19H,13-14,17-18H2
InChIKeyKARXEAAMFFBVIX-UHFFFAOYSA-N
MW552.44 g/mol
LogP4.79
Rot. Bonds8

About N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide

N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 23575261) has the molecular formula C28H22BrN7O and a molecular weight of 552.44 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide
PubChem CID23575261
Molecular FormulaC28H22BrN7O
Molecular Weight552.44 g/mol
Exact Mass551.11
IUPAC NameN-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)C(=O)c2cnc3ccccc3n2)cc1
InChIInChI=1S/C28H22BrN7O/c29-23-11-9-20(10-12-23)13-14-35(28(37)26-16-31-24-3-1-2-4-25(24)33-26)18-27-34-32-19-36(27)17-22-7-5-21(15-30)6-8-22/h1-12,16,19H,13-14,17-18H2
InChIKeyKARXEAAMFFBVIX-UHFFFAOYSA-N
XLogP4.79
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide (CID 23575261) is N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide is N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)C(=O)c2cnc3ccccc3n2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is KARXEAAMFFBVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN7O/c29-23-11-9-20(10-12-23)13-14-35(28(37)26-16-31-24-3-1-2-4-25(24)33-26)18-27-34-32-19-36(27)17-22-7-5-21(15-30)6-8-22/h1-12,16,19H,13-14,17-18H2.
What are the key properties of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide?
N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 552.44 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 23575261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).