2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21N5O4 — CID 135772504

IUPAC2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C23H21N5O4/c1-2-32-15-12-10-14(11-13-15)22-25-23-24-17-7-5-9-19(29)20(17)21(27(23)26-22)16-6-3-4-8-18(16)28(30)31/h3-4,6,8,10-13,21H,2,5,7,9H2,1H3,(H,24,25,26)
InChIKeyJQIPWSAZNKZYFY-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.27
Rot. Bonds5

About 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135772504) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135772504
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C23H21N5O4/c1-2-32-15-12-10-14(11-13-15)22-25-23-24-17-7-5-9-19(29)20(17)21(27(23)26-22)16-6-3-4-8-18(16)28(30)31/h3-4,6,8,10-13,21H,2,5,7,9H2,1H3,(H,24,25,26)
InChIKeyJQIPWSAZNKZYFY-UHFFFAOYSA-N
XLogP4.27
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
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

(9R)-2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753733
2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135575486
2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592117
2-(4-ethoxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799795
2-(4-tert-butylphenyl)-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798935
(9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135619172
9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554035
9-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135692961
9-(4-ethoxyphenyl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769983
9-(2,3-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768814
9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135823237
2-(4-ethoxyphenyl)-9-(3-ethoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553764

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135772504) is 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(-c2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JQIPWSAZNKZYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-2-32-15-12-10-14(11-13-15)22-25-23-24-17-7-5-9-19(29)20(17)21(27(23)26-22)16-6-3-4-8-18(16)28(30)31/h3-4,6,8,10-13,21H,2,5,7,9H2,1H3,(H,24,25,26).
What are the key properties of 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 431.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135772504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).