N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine

C19H13BrN6 — CID 59587712

IUPACN-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine
SMILESBrc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3n3cccc23)c1
InChIInChI=1S/C19H13BrN6/c20-12-4-1-5-13(10-12)23-19-16-8-3-9-26(16)15-7-2-6-14(17(15)24-19)18-21-11-22-25-18/h1-11H,(H,23,24)(H,21,22,25)
InChIKeyNZSXMYGURNBWLT-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.78
Rot. Bonds3

About N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine

N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine (PubChem CID 59587712) has the molecular formula C19H13BrN6 and a molecular weight of 405.26 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine
PubChem CID59587712
Molecular FormulaC19H13BrN6
Molecular Weight405.26 g/mol
Exact Mass404.04
IUPAC NameN-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine
SMILESBrc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3n3cccc23)c1
InChIInChI=1S/C19H13BrN6/c20-12-4-1-5-13(10-12)23-19-16-8-3-9-26(16)15-7-2-6-14(17(15)24-19)18-21-11-22-25-18/h1-11H,(H,23,24)(H,21,22,25)
InChIKeyNZSXMYGURNBWLT-UHFFFAOYSA-N
XLogP4.78
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine (CID 59587712) is N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine is Brc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3n3cccc23)c1.
What is the InChIKey of N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine?
The InChIKey is NZSXMYGURNBWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6/c20-12-4-1-5-13(10-12)23-19-16-8-3-9-26(16)15-7-2-6-14(17(15)24-19)18-21-11-22-25-18/h1-11H,(H,23,24)(H,21,22,25).
What are the key properties of N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine?
N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine has a molecular weight of 405.26 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 59587712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).