1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline

C18H13N5O2 — CID 42599208

IUPAC1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3n12
InChIInChI=1S/C18H13N5O2/c1-12-20-21-18-16(19-15-7-2-3-8-17(15)22(12)18)10-9-13-5-4-6-14(11-13)23(24)25/h2-11H,1H3/b10-9+
InChIKeyRVRNDZNYYWUSHQ-MDZDMXLPSA-N
MW331.34 g/mol
LogP3.66
Rot. Bonds3

About 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline

1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 42599208) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID42599208
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3n12
InChIInChI=1S/C18H13N5O2/c1-12-20-21-18-16(19-15-7-2-3-8-17(15)22(12)18)10-9-13-5-4-6-14(11-13)23(24)25/h2-11H,1H3/b10-9+
InChIKeyRVRNDZNYYWUSHQ-MDZDMXLPSA-N
XLogP3.66
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline (CID 42599208) is 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3n12.
What is the InChIKey of 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is RVRNDZNYYWUSHQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-12-20-21-18-16(19-15-7-2-3-8-17(15)22(12)18)10-9-13-5-4-6-14(11-13)23(24)25/h2-11H,1H3/b10-9+.
What are the key properties of 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 331.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 42599208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).