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

C24H23N5O4S — CID 135930242

IUPAC(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1
InChIInChI=1S/C24H23N5O4S/c1-2-33-18-12-8-16(9-13-18)22-21-19(4-3-5-20(21)30)25-23-26-24(27-28(22)23)34-14-15-6-10-17(11-7-15)29(31)32/h6-13,22H,2-5,14H2,1H3,(H,25,26,27)/t22-/m1/s1
InChIKeyHIFZMKYFAVOEAX-JOCHJYFZSA-N
MW477.55 g/mol
LogP4.90
Rot. Bonds7

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

(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135930242) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135930242
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1
InChIInChI=1S/C24H23N5O4S/c1-2-33-18-12-8-16(9-13-18)22-21-19(4-3-5-20(21)30)25-23-26-24(27-28(22)23)34-14-15-6-10-17(11-7-15)29(31)32/h6-13,22H,2-5,14H2,1H3,(H,25,26,27)/t22-/m1/s1
InChIKeyHIFZMKYFAVOEAX-JOCHJYFZSA-N
XLogP4.90
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739
(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930235
(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761638
(9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720070
9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025760
(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930255
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135893739
7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845978
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935400
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633
9-(4-propoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807074
9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807087

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135930242) is (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1.
What is the InChIKey of (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HIFZMKYFAVOEAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-2-33-18-12-8-16(9-13-18)22-21-19(4-3-5-20(21)30)25-23-26-24(27-28(22)23)34-14-15-6-10-17(11-7-15)29(31)32/h6-13,22H,2-5,14H2,1H3,(H,25,26,27)/t22-/m1/s1.
What are the key properties of (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 477.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135930242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).