N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine

C23H15N7O4 — CID 155557451

IUPACN-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCO6)c3)nn2)cc1
InChIInChI=1S/C23H15N7O4/c31-30(32)17-6-4-16(5-7-17)29-11-20(27-28-29)14-2-1-3-15(8-14)26-23-18-9-21-22(34-13-33-21)10-19(18)24-12-25-23/h1-12H,13H2,(H,24,25,26)
InChIKeyDKFDNKBYODVQCZ-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.26
Rot. Bonds5

About N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine

N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine (PubChem CID 155557451) has the molecular formula C23H15N7O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine.

Molecular Properties

Compound NameN-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine
PubChem CID155557451
Molecular FormulaC23H15N7O4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC NameN-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCO6)c3)nn2)cc1
InChIInChI=1S/C23H15N7O4/c31-30(32)17-6-4-16(5-7-17)29-11-20(27-28-29)14-2-1-3-15(8-14)26-23-18-9-21-22(34-13-33-21)10-19(18)24-12-25-23/h1-12H,13H2,(H,24,25,26)
InChIKeyDKFDNKBYODVQCZ-UHFFFAOYSA-N
XLogP4.26
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
The IUPAC name of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine (CID 155557451) is N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine.
What is the SMILES notation for N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
The canonical SMILES for N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine is O=[N+]([O-])c1ccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCO6)c3)nn2)cc1.
What is the InChIKey of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
The InChIKey is DKFDNKBYODVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7O4/c31-30(32)17-6-4-16(5-7-17)29-11-20(27-28-29)14-2-1-3-15(8-14)26-23-18-9-21-22(34-13-33-21)10-19(18)24-12-25-23/h1-12H,13H2,(H,24,25,26).
What are the key properties of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine has a molecular weight of 453.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-[1,3]dioxolo[4,5-g]quinazolin-8-amine is sourced from PubChem (CID 155557451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).