2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline

C29H20N6O3 — CID 102045587

IUPAC2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
SMILESO=[N+]([O-])c1ccc(-n2cc(COc3ccccc3-c3nc(-c4ccccc4)c4ccccc4n3)nn2)cc1
InChIInChI=1S/C29H20N6O3/c36-35(37)23-16-14-22(15-17-23)34-18-21(32-33-34)19-38-27-13-7-5-11-25(27)29-30-26-12-6-4-10-24(26)28(31-29)20-8-2-1-3-9-20/h1-18H,19H2
InChIKeyFJLCHOPPJPANHB-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.03
Rot. Bonds7

About 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline

2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline (PubChem CID 102045587) has the molecular formula C29H20N6O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline.

Molecular Properties

Compound Name2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
PubChem CID102045587
Molecular FormulaC29H20N6O3
Molecular Weight500.52 g/mol
Exact Mass500.16
IUPAC Name2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
SMILESO=[N+]([O-])c1ccc(-n2cc(COc3ccccc3-c3nc(-c4ccccc4)c4ccccc4n3)nn2)cc1
InChIInChI=1S/C29H20N6O3/c36-35(37)23-16-14-22(15-17-23)34-18-21(32-33-34)19-38-27-13-7-5-11-25(27)29-30-26-12-6-4-10-24(26)28(31-29)20-8-2-1-3-9-20/h1-18H,19H2
InChIKeyFJLCHOPPJPANHB-UHFFFAOYSA-N
XLogP6.03
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
CID 155514574
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
CID 71732261
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 167745926
4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122191353
N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
CID 162676255
N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-4-nitrophenyl]acetamide
CID 167531304
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline?
The IUPAC name of 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline (CID 102045587) is 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline.
What is the SMILES notation for 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline?
The canonical SMILES for 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline is O=[N+]([O-])c1ccc(-n2cc(COc3ccccc3-c3nc(-c4ccccc4)c4ccccc4n3)nn2)cc1.
What is the InChIKey of 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline?
The InChIKey is FJLCHOPPJPANHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O3/c36-35(37)23-16-14-22(15-17-23)34-18-21(32-33-34)19-38-27-13-7-5-11-25(27)29-30-26-12-6-4-10-24(26)28(31-29)20-8-2-1-3-9-20/h1-18H,19H2.
What are the key properties of 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline?
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline has a molecular weight of 500.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline is sourced from PubChem (CID 102045587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).