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

C19H15N5O4 — CID 135762319

IUPAC6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccco2)CC2=C1C(c1ccc([N+](=O)[O-])cc1)n1ncnc1N2
InChIInChI=1S/C19H15N5O4/c25-15-9-12(16-2-1-7-28-16)8-14-17(15)18(23-19(22-14)20-10-21-23)11-3-5-13(6-4-11)24(26)27/h1-7,10,12,18H,8-9H2,(H,20,21,22)
InChIKeyAHGMVWBFMMRGOO-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.19
Rot. Bonds3

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

6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135762319) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135762319
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC Name6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccco2)CC2=C1C(c1ccc([N+](=O)[O-])cc1)n1ncnc1N2
InChIInChI=1S/C19H15N5O4/c25-15-9-12(16-2-1-7-28-16)8-14-17(15)18(23-19(22-14)20-10-21-23)11-3-5-13(6-4-11)24(26)27/h1-7,10,12,18H,8-9H2,(H,20,21,22)
InChIKeyAHGMVWBFMMRGOO-UHFFFAOYSA-N
XLogP3.19
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.19
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

(6R,9R)-9-(2-chloro-5-nitrophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904741
(6S,9S)-6-(furan-2-yl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937585
(6R,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754847
(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754845
(6R,9S)-6-(furan-2-yl)-2-methyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904755
(6S,9S)-6-(furan-2-yl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135619017
(6R,9S)-9-(3-chlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766782
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766801
9-(3-ethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135644990
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868
(6R,9S)-9-(2,4-dichlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754874
(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135577519

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135762319) is 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccco2)CC2=C1C(c1ccc([N+](=O)[O-])cc1)n1ncnc1N2.
What is the InChIKey of 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is AHGMVWBFMMRGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4/c25-15-9-12(16-2-1-7-28-16)8-14-17(15)18(23-19(22-14)20-10-21-23)11-3-5-13(6-4-11)24(26)27/h1-7,10,12,18H,8-9H2,(H,20,21,22).
What are the key properties of 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 377.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135762319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).