N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine

C24H18ClN7O3 — CID 162643587

IUPACN-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1
InChIInChI=1S/C24H18ClN7O3/c25-18-4-2-5-19(11-18)27-24-26-12-17-3-1-6-22(23(17)28-24)35-15-20-14-31(30-29-20)13-16-7-9-21(10-8-16)32(33)34/h1-12,14H,13,15H2,(H,26,27,28)
InChIKeyRVSNATJEWFQPOJ-UHFFFAOYSA-N
MW487.91 g/mol
LogP5.15
Rot. Bonds8

About N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine

N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine (PubChem CID 162643587) has the molecular formula C24H18ClN7O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
PubChem CID162643587
Molecular FormulaC24H18ClN7O3
Molecular Weight487.91 g/mol
Exact Mass487.12
IUPAC NameN-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1
InChIInChI=1S/C24H18ClN7O3/c25-18-4-2-5-19(11-18)27-24-26-12-17-3-1-6-22(23(17)28-24)35-15-20-14-31(30-29-20)13-16-7-9-21(10-8-16)32(33)34/h1-12,14H,13,15H2,(H,26,27,28)
InChIKeyRVSNATJEWFQPOJ-UHFFFAOYSA-N
XLogP5.15
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 55.15
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

N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
CID 162676255
N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
CID 162673346
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
CID 71732261
2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 163297343
N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
CID 166347389
1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole
CID 155926378
N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339250
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide
CID 171904962
N-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-pyridinyl]benzamide
CID 155816547

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine (CID 162643587) is N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine is O=[N+]([O-])c1ccc(Cn2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
The InChIKey is RVSNATJEWFQPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7O3/c25-18-4-2-5-19(11-18)27-24-26-12-17-3-1-6-22(23(17)28-24)35-15-20-14-31(30-29-20)13-16-7-9-21(10-8-16)32(33)34/h1-12,14H,13,15H2,(H,26,27,28).
What are the key properties of N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine has a molecular weight of 487.91 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine is sourced from PubChem (CID 162643587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).