(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

C21H18N8O3S — CID 16962964

IUPAC(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2nc3ccccc3nc21
InChIInChI=1S/C21H18N8O3S/c1-26-9-10-28(19-18(26)23-14-5-3-4-6-15(14)24-19)20(30)13-7-8-17(16(11-13)29(31)32)33-21-25-22-12-27(21)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyPBMMMADXGURAEH-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.91
Rot. Bonds4

About (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 16962964) has the molecular formula C21H18N8O3S and a molecular weight of 462.50 g/mol. Its IUPAC name is (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID16962964
Molecular FormulaC21H18N8O3S
Molecular Weight462.50 g/mol
Exact Mass462.12
IUPAC Name(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2nc3ccccc3nc21
InChIInChI=1S/C21H18N8O3S/c1-26-9-10-28(19-18(26)23-14-5-3-4-6-15(14)24-19)20(30)13-7-8-17(16(11-13)29(31)32)33-21-25-22-12-27(21)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyPBMMMADXGURAEH-UHFFFAOYSA-N
XLogP2.91
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (CID 16962964) is (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is CN1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2nc3ccccc3nc21.
What is the InChIKey of (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is PBMMMADXGURAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O3S/c1-26-9-10-28(19-18(26)23-14-5-3-4-6-15(14)24-19)20(30)13-7-8-17(16(11-13)29(31)32)33-21-25-22-12-27(21)2/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 462.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 16962964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).