4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

C15H8ClN5O3 — CID 11325315

IUPAC4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESO=c1n(-c2ccccc2)nc2c(Cl)nc3c([N+](=O)[O-])cccc3n12
InChIInChI=1S/C15H8ClN5O3/c16-13-14-18-20(9-5-2-1-3-6-9)15(22)19(14)10-7-4-8-11(21(23)24)12(10)17-13/h1-8H
InChIKeyKONYOQLDVDVQDM-UHFFFAOYSA-N
MW341.71 g/mol
LogP2.60
Rot. Bonds2

About 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (PubChem CID 11325315) has the molecular formula C15H8ClN5O3 and a molecular weight of 341.71 g/mol. Its IUPAC name is 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.

Molecular Properties

Compound Name4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
PubChem CID11325315
Molecular FormulaC15H8ClN5O3
Molecular Weight341.71 g/mol
Exact Mass341.03
IUPAC Name4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESO=c1n(-c2ccccc2)nc2c(Cl)nc3c([N+](=O)[O-])cccc3n12
InChIInChI=1S/C15H8ClN5O3/c16-13-14-18-20(9-5-2-1-3-6-9)15(22)19(14)10-7-4-8-11(21(23)24)12(10)17-13/h1-8H
InChIKeyKONYOQLDVDVQDM-UHFFFAOYSA-N
XLogP2.60
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-chloro-2-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 10687921
4-amino-6-(benzylamino)-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 10317753
5-chloro-4-nitro-1-phenylpyrazole
CID 105481380
N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
CID 11533655
2-chloro-3-methyl-8-nitroquinoline
CID 86241531
3-chloro-4-nitro-1-pyridin-2-ylindazole
CID 174812344
5-nitro-1-phenylquinolin-2-one
CID 90152623
3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide
CID 44586054
3-(4-nitrobenzimidazol-1-yl)aniline
CID 19426006
9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 118198067
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
2-(4-nitrobenzotriazol-1-yl)acetic acid
CID 7028543

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The IUPAC name of 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (CID 11325315) is 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.
What is the SMILES notation for 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The canonical SMILES for 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is O=c1n(-c2ccccc2)nc2c(Cl)nc3c([N+](=O)[O-])cccc3n12.
What is the InChIKey of 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The InChIKey is KONYOQLDVDVQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5O3/c16-13-14-18-20(9-5-2-1-3-6-9)15(22)19(14)10-7-4-8-11(21(23)24)12(10)17-13/h1-8H.
What are the key properties of 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one has a molecular weight of 341.71 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-nitro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is sourced from PubChem (CID 11325315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).