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

C19H21N5O3S — CID 135930235

IUPAC(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H21N5O3S/c1-11(2)10-28-19-21-18-20-14-4-3-5-15(25)16(14)17(23(18)22-19)12-6-8-13(9-7-12)24(26)27/h6-9,11,17H,3-5,10H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyKHHJGUMIVLOPMX-KRWDZBQOSA-N
MW399.48 g/mol
LogP3.96
Rot. Bonds5

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

(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135930235) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135930235
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H21N5O3S/c1-11(2)10-28-19-21-18-20-14-4-3-5-15(25)16(14)17(23(18)22-19)12-6-8-13(9-7-12)24(26)27/h6-9,11,17H,3-5,10H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyKHHJGUMIVLOPMX-KRWDZBQOSA-N
XLogP3.96
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.96
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160621
(9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930226
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)-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
(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)-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
(9R)-9-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611212
9-phenyl-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693750
2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693925
(9S)-9-(4-methylphenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611572

Frequently Asked Questions

What is the IUPAC name of (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9S)-2-(2-methylpropylsulfanyl)-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 (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KHHJGUMIVLOPMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-11(2)10-28-19-21-18-20-14-4-3-5-15(25)16(14)17(23(18)22-19)12-6-8-13(9-7-12)24(26)27/h6-9,11,17H,3-5,10H2,1-2H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 399.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135930235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).