(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H21N5O4S — CID 137237983

IUPAC(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)NC(SC)=NN12
InChIInChI=1S/C20H21N5O4S/c1-3-10-29-16-9-8-12(25(27)28)11-14(16)18-21-15-7-5-4-6-13(15)17-19(26)22-20(30-2)23-24(17)18/h4-9,11,17-18,21H,3,10H2,1-2H3,(H,22,23,26)/t17-,18-/m0/s1
InChIKeyFDGZPTMNJUPALL-ROUUACIJSA-N
MW427.49 g/mol
LogP3.61
Rot. Bonds5

About (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237983) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237983
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)NC(SC)=NN12
InChIInChI=1S/C20H21N5O4S/c1-3-10-29-16-9-8-12(25(27)28)11-14(16)18-21-15-7-5-4-6-13(15)17-19(26)22-20(30-2)23-24(17)18/h4-9,11,17-18,21H,3,10H2,1-2H3,(H,22,23,26)/t17-,18-/m0/s1
InChIKeyFDGZPTMNJUPALL-ROUUACIJSA-N
XLogP3.61
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-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)-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-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238007
(6S,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237935
(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237934
(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)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238073
6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939106
(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-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(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
6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220315

Frequently Asked Questions

What is the IUPAC name of (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (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) is (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)NC(SC)=NN12.
What is the InChIKey of (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FDGZPTMNJUPALL-ROUUACIJSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-3-10-29-16-9-8-12(25(27)28)11-14(16)18-21-15-7-5-4-6-13(15)17-19(26)22-20(30-2)23-24(17)18/h4-9,11,17-18,21H,3,10H2,1-2H3,(H,22,23,26)/t17-,18-/m0/s1.
What are the key properties of (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 427.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).