(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H18N5O5S+ — CID 137187694

IUPAC(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5S/c1-3-30-19-21-18(26)15-10-6-4-5-7-12(10)20-17(23(15)22-19)11-8-9-13(25)16(29-2)14(11)24(27)28/h4-9,17H,3H2,1-2H3,(H2,21,22,25,26)/p+1/t17-/m1/s1
InChIKeyAHGZILGXRIYPSB-QGZVFWFLSA-O
MW428.45 g/mol
LogP2.43
Rot. Bonds5

About (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187694) has the molecular formula C19H18N5O5S+ and a molecular weight of 428.45 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137187694
Molecular FormulaC19H18N5O5S+
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Name(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5S/c1-3-30-19-21-18(26)15-10-6-4-5-7-12(10)20-17(23(15)22-19)11-8-9-13(25)16(29-2)14(11)24(27)28/h4-9,17H,3H2,1-2H3,(H2,21,22,25,26)/p+1/t17-/m1/s1
InChIKeyAHGZILGXRIYPSB-QGZVFWFLSA-O
XLogP2.43
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188483
(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188259
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188021
(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188269
(6R)-3-ethylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188243
(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135890200
(6S)-3-butylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187764
(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188359
(6R)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188358
(6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187861
(6S)-6-(3-ethoxy-4-hydroxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189354
(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188387

Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187694) is (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-].
What is the InChIKey of (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is AHGZILGXRIYPSB-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H17N5O5S/c1-3-30-19-21-18(26)15-10-6-4-5-7-12(10)20-17(23(15)22-19)11-8-9-13(25)16(29-2)14(11)24(27)28/h4-9,17H,3H2,1-2H3,(H2,21,22,25,26)/p+1/t17-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 428.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).