N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

C18H16N6O2 — CID 46063497

IUPACN-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCCN(C)c1nc2ccccc2c2nnc(-c3ccccc3[N+](=O)[O-])n12
InChIInChI=1S/C18H16N6O2/c1-3-22(2)18-19-14-10-6-4-8-12(14)16-20-21-17(23(16)18)13-9-5-7-11-15(13)24(25)26/h4-11H,3H2,1-2H3
InChIKeyQWAFPDMZYVLMEK-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.31
Rot. Bonds4

About N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (PubChem CID 46063497) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
PubChem CID46063497
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC NameN-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCCN(C)c1nc2ccccc2c2nnc(-c3ccccc3[N+](=O)[O-])n12
InChIInChI=1S/C18H16N6O2/c1-3-22(2)18-19-14-10-6-4-8-12(14)16-20-21-17(23(16)18)13-9-5-7-11-15(13)24(25)26/h4-11H,3H2,1-2H3
InChIKeyQWAFPDMZYVLMEK-UHFFFAOYSA-N
XLogP3.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.31
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

5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46163581
3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
CID 46064032
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865048
2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864436
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine
CID 42864608
4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 50898196
3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
CID 1417209
3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 5301645

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The IUPAC name of N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (CID 46063497) is N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.
What is the SMILES notation for N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The canonical SMILES for N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is CCN(C)c1nc2ccccc2c2nnc(-c3ccccc3[N+](=O)[O-])n12.
What is the InChIKey of N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The InChIKey is QWAFPDMZYVLMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-3-22(2)18-19-14-10-6-4-8-12(14)16-20-21-17(23(16)18)13-9-5-7-11-15(13)24(25)26/h4-11H,3H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine has a molecular weight of 348.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is sourced from PubChem (CID 46063497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).