(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H14ClN5O3S — CID 137238007

IUPAC(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@@H]2C(=O)N1
InChIInChI=1S/C17H14ClN5O3S/c1-27-17-20-16(24)14-10-4-2-3-5-13(10)19-15(22(14)21-17)11-8-9(23(25)26)6-7-12(11)18/h2-8,14-15,19H,1H3,(H,20,21,24)/t14-,15+/m1/s1
InChIKeyHRCAWCIFOWQFOI-CABCVRRESA-N
MW403.85 g/mol
LogP3.48
Rot. Bonds2

About (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238007) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238007
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Name(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@@H]2C(=O)N1
InChIInChI=1S/C17H14ClN5O3S/c1-27-17-20-16(24)14-10-4-2-3-5-13(10)19-15(22(14)21-17)11-8-9(23(25)26)6-7-12(11)18/h2-8,14-15,19H,1H3,(H,20,21,24)/t14-,15+/m1/s1
InChIKeyHRCAWCIFOWQFOI-CABCVRRESA-N
XLogP3.48
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238197
(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237983
(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237954
(6S,11bR)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237937
(2R)-3-[(2S)-butan-2-yl]-2-(2-chloro-5-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012075
(6S,11bS)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238056
(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
(3aS,4R,9bR)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433678
(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238023
(6S)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403547

Frequently Asked Questions

What is the IUPAC name of (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238007) is (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@@H]2C(=O)N1.
What is the InChIKey of (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HRCAWCIFOWQFOI-CABCVRRESA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c1-27-17-20-16(24)14-10-4-2-3-5-13(10)19-15(22(14)21-17)11-8-9(23(25)26)6-7-12(11)18/h2-8,14-15,19H,1H3,(H,20,21,24)/t14-,15+/m1/s1.
What are the key properties of (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 403.85 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).