N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine

C23H16N8O5 — CID 162676437

IUPACN-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)c1
InChIInChI=1S/C23H16N8O5/c32-30(33)17-5-3-4-15(10-17)26-23-19-11-18(8-9-20(19)24-14-25-23)36-13-16-12-29(28-27-16)21-6-1-2-7-22(21)31(34)35/h1-12,14H,13H2,(H,24,25,26)
InChIKeyUCFXAGXHTYRJLE-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.35
Rot. Bonds8

About N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine

N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine (PubChem CID 162676437) has the molecular formula C23H16N8O5 and a molecular weight of 484.43 g/mol. Its IUPAC name is N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
PubChem CID162676437
Molecular FormulaC23H16N8O5
Molecular Weight484.43 g/mol
Exact Mass484.12
IUPAC NameN-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)c1
InChIInChI=1S/C23H16N8O5/c32-30(33)17-5-3-4-15(10-17)26-23-19-11-18(8-9-20(19)24-14-25-23)36-13-16-12-29(28-27-16)21-6-1-2-7-22(21)31(34)35/h1-12,14H,13H2,(H,24,25,26)
InChIKeyUCFXAGXHTYRJLE-UHFFFAOYSA-N
XLogP4.35
TPSA164.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 155563326
N-[3-[1-(2-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 155566320
N-benzyl-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
CID 162664828
N-(3-chlorophenyl)-8-[[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
CID 162666194
2-Methyl-5-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57395923
4-Methyl-2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline
CID 155528317
N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine
CID 155546406
N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
CID 162645246
N-(3-chlorophenyl)-8-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]quinazolin-2-amine
CID 162652322
N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
CID 162657246
6-[1-(4-Methoxy-2-nitrophenyl)triazol-4-yl]quinazoline-2,4-diamine
CID 168285047
5-Nitro-8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036476

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
The IUPAC name of N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine (CID 162676437) is N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine is O=[N+]([O-])c1cccc(Nc2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)c1.
What is the InChIKey of N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
The InChIKey is UCFXAGXHTYRJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8O5/c32-30(33)17-5-3-4-15(10-17)26-23-19-11-18(8-9-20(19)24-14-25-23)36-13-16-12-29(28-27-16)21-6-1-2-7-22(21)31(34)35/h1-12,14H,13H2,(H,24,25,26).
What are the key properties of N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine has a molecular weight of 484.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 162676437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).