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

C24H19N7O3 — CID 162645246

IUPACN-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-n2cc(COc3ccc4ncnc(NCc5ccccc5)c4c3)nn2)c1
InChIInChI=1S/C24H19N7O3/c32-31(33)20-8-4-7-19(11-20)30-14-18(28-29-30)15-34-21-9-10-23-22(12-21)24(27-16-26-23)25-13-17-5-2-1-3-6-17/h1-12,14,16H,13,15H2,(H,25,26,27)
InChIKeyZLGMPHMTHYTJPP-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.31
Rot. Bonds8

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

N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine (PubChem CID 162645246) has the molecular formula C24H19N7O3 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
PubChem CID162645246
Molecular FormulaC24H19N7O3
Molecular Weight453.46 g/mol
Exact Mass453.15
IUPAC NameN-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-n2cc(COc3ccc4ncnc(NCc5ccccc5)c4c3)nn2)c1
InChIInChI=1S/C24H19N7O3/c32-31(33)20-8-4-7-19(11-20)30-14-18(28-29-30)15-34-21-9-10-23-22(12-21)24(27-16-26-23)25-13-17-5-2-1-3-6-17/h1-12,14,16H,13,15H2,(H,25,26,27)
InChIKeyZLGMPHMTHYTJPP-UHFFFAOYSA-N
XLogP4.31
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-Methoxy-4-phenylmethylamino-2-(1-imidazolyl)quinazoline dihyrochloride
CID 19392142
N-(1-methyl-1H-pyrazol-3-yl)-6-(pyrazin-2-yloxy)quinazolin-4-amine
CID 23160279
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
N-(1-methylpyrazol-4-yl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 166630703
2-Methyl-5-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57395923
5-[[5-Iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57403179
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-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 155568127

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
The IUPAC name of N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine (CID 162645246) is N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine is O=[N+]([O-])c1cccc(-n2cc(COc3ccc4ncnc(NCc5ccccc5)c4c3)nn2)c1.
What is the InChIKey of N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
The InChIKey is ZLGMPHMTHYTJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O3/c32-31(33)20-8-4-7-19(11-20)30-14-18(28-29-30)15-34-21-9-10-23-22(12-21)24(27-16-26-23)25-13-17-5-2-1-3-6-17/h1-12,14,16H,13,15H2,(H,25,26,27).
What are the key properties of N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine?
N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine has a molecular weight of 453.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 162645246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).