N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H12N6O2 — CID 156536720

IUPACN-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccccc1)c1nc2nncn2c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C16H12N6O2/c1-20(11-5-3-2-4-6-11)15-13-8-7-12(22(23)24)9-14(13)21-10-17-19-16(21)18-15/h2-10H,1H3
InChIKeyFMWPUECZKDGBHX-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.95
Rot. Bonds3

About N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536720) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536720
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC NameN-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccccc1)c1nc2nncn2c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C16H12N6O2/c1-20(11-5-3-2-4-6-11)15-13-8-7-12(22(23)24)9-14(13)21-10-17-19-16(21)18-15/h2-10H,1H3
InChIKeyFMWPUECZKDGBHX-UHFFFAOYSA-N
XLogP2.95
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.95
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

N-methyl-N-naphthalen-2-yl-8-nitro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537524
N-methyl-8-(methylaminomethyl)-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557611
8-butyl-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 167704368
8-(2-methoxyphenyl)-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536911
4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid
CID 156557680
N-[3-(4-methoxyphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537343
8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 156536273
N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537093
N-[4-[3-[methyl([1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]phenyl]phenyl]acetamide
CID 156557271
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-methyl-8-(3-methyl-3-methylsulfonylbut-1-ynyl)-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536979
N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536720) is N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1ccccc1)c1nc2nncn2c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is FMWPUECZKDGBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2/c1-20(11-5-3-2-4-6-11)15-13-8-7-12(22(23)24)9-14(13)21-10-17-19-16(21)18-15/h2-10H,1H3.
What are the key properties of N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 320.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).