N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C24H17N7O4 — CID 155563326

IUPACN-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCO6)c3)nn2)c1
InChIInChI=1S/C24H17N7O4/c32-31(33)18-6-2-5-17(10-18)30-13-21(28-29-30)15-3-1-4-16(9-15)27-24-19-11-22-23(35-8-7-34-22)12-20(19)25-14-26-24/h1-6,9-14H,7-8H2,(H,25,26,27)
InChIKeyQECDLKSKLSJIED-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.30
Rot. Bonds5

About N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 155563326) has the molecular formula C24H17N7O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
PubChem CID155563326
Molecular FormulaC24H17N7O4
Molecular Weight467.45 g/mol
Exact Mass467.13
IUPAC NameN-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCO6)c3)nn2)c1
InChIInChI=1S/C24H17N7O4/c32-31(33)18-6-2-5-17(10-18)30-13-21(28-29-30)15-3-1-4-16(9-15)27-24-19-11-22-23(35-8-7-34-22)12-20(19)25-14-26-24/h1-6,9-14H,7-8H2,(H,25,26,27)
InChIKeyQECDLKSKLSJIED-UHFFFAOYSA-N
XLogP4.30
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.30
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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Related Compounds

Zd-4190
CID 5329032
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6,7-bis(2-methoxyethoxy)quinazoline
CID 117620118
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
N-(1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330185
9-Methoxy-8-(2-methoxyethoxy)-2-(4-methyl-1H-imidazol-1-yl)benzo[c]-2,7-naphthyridin-4-amine
CID 44236914
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 134814268
N-(1-Benzyl-1H-indazol-5-yl)-6,7-dimethoxyquinazolin-4-amine
CID 44279443
2-{4-[(6,7-Dimethoxyquinazolin-4-yl)amino]-1h-pyrazol-1-yl}-n-(3-fluorophenyl)acetamide
CID 57391179
4-(6,7-dimethoxy-4-quinazolinyl)-N-(4-nitrophenyl)-1-piperazinecarboxamide
CID 9911005
6,7-Dimethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazoline
CID 18967573
6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 6919145
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1H-1,2,3-triazol-1-yl)ethoxy]quinazolin-4-amine
CID 5329028

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The IUPAC name of N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 155563326) is N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.
What is the SMILES notation for N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The canonical SMILES for N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is O=[N+]([O-])c1cccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCO6)c3)nn2)c1.
What is the InChIKey of N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The InChIKey is QECDLKSKLSJIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7O4/c32-31(33)18-6-2-5-17(10-18)30-13-21(28-29-30)15-3-1-4-16(9-15)27-24-19-11-22-23(35-8-7-34-22)12-20(19)25-14-26-24/h1-6,9-14H,7-8H2,(H,25,26,27).
What are the key properties of N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 467.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-nitrophenyl)triazol-4-yl]phenyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 155563326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).