(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

C19H14ClN5O4 — CID 135904741

IUPAC(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
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2
InChIInChI=1S/C19H14ClN5O4/c20-13-4-3-11(25(27)28)8-12(13)18-17-14(23-19-21-9-22-24(18)19)6-10(7-15(17)26)16-2-1-5-29-16/h1-5,8-10,18H,6-7H2,(H,21,22,23)/t10-,18+/m1/s1
InChIKeyCNRATYRQVGDMAX-MGNBDDOMSA-N
MW411.81 g/mol
LogP3.85
Rot. Bonds3

About (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

(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 (PubChem CID 135904741) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135904741
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC Name(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
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2
InChIInChI=1S/C19H14ClN5O4/c20-13-4-3-11(25(27)28)8-12(13)18-17-14(23-19-21-9-22-24(18)19)6-10(7-15(17)26)16-2-1-5-29-16/h1-5,8-10,18H,6-7H2,(H,21,22,23)/t10-,18+/m1/s1
InChIKeyCNRATYRQVGDMAX-MGNBDDOMSA-N
XLogP3.85
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.85
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

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
(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
(9S)-9-(2-chloro-5-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135577508
(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)-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
(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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2.
What is the InChIKey of (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?
The InChIKey is CNRATYRQVGDMAX-MGNBDDOMSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c20-13-4-3-11(25(27)28)8-12(13)18-17-14(23-19-21-9-22-24(18)19)6-10(7-15(17)26)16-2-1-5-29-16/h1-5,8-10,18H,6-7H2,(H,21,22,23)/t10-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.81 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135904741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).