(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H16N5O4S+ — CID 137189095

IUPAC(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O4S/c1-11(25)22-14-9-5-3-7-12(14)16-17(26)20-19(29-2)21-23(16)18(22)13-8-4-6-10-15(13)24(27)28/h3-10,18H,1-2H3/p+1/t18-/m0/s1
InChIKeyPVHMBEPHSLECME-SFHVURJKSA-O
MW410.44 g/mol
LogP2.27
Rot. Bonds3

About (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189095) has the molecular formula C19H16N5O4S+ and a molecular weight of 410.44 g/mol. Its IUPAC name is (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189095
Molecular FormulaC19H16N5O4S+
Molecular Weight410.44 g/mol
Exact Mass410.09
IUPAC Name(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O4S/c1-11(25)22-14-9-5-3-7-12(14)16-17(26)20-19(29-2)21-23(16)18(22)13-8-4-6-10-15(13)24(27)28/h3-10,18H,1-2H3/p+1/t18-/m0/s1
InChIKeyPVHMBEPHSLECME-SFHVURJKSA-O
XLogP2.27
TPSA113.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939184
(6R)-7-acetyl-3-methylsulfanyl-6-(4-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188868
7-acetyl-3-methylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940124
7-acetyl-6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940344
7-acetyl-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939190
(6S)-7-acetyl-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327
(6R)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188045
7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939102
(6R)-7-acetyl-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187851
7-acetyl-6-(furan-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940246
(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187726
(6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188529

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189095) is (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1[N+](=O)[O-].
What is the InChIKey of (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is PVHMBEPHSLECME-SFHVURJKSA-O. The full InChI is InChI=1S/C19H15N5O4S/c1-11(25)22-14-9-5-3-7-12(14)16-17(26)20-19(29-2)21-23(16)18(22)13-8-4-6-10-15(13)24(27)28/h3-10,18H,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 410.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).