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

C20H19N4O2S+ — CID 137188044

IUPAC(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-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]2c1ccc(C)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-8-10-14(11-9-12)19-23(13(2)25)16-7-5-4-6-15(16)17-18(26)21-20(27-3)22-24(17)19/h4-11,19H,1-3H3/p+1/t19-/m0/s1
InChIKeyMJILAJYOMWZCNS-IBGZPJMESA-O
MW379.47 g/mol
LogP2.67
Rot. Bonds2

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

(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188044) has the molecular formula C20H19N4O2S+ and a molecular weight of 379.47 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188044
Molecular FormulaC20H19N4O2S+
Molecular Weight379.47 g/mol
Exact Mass379.12
IUPAC Name(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-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]2c1ccc(C)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-8-10-14(11-9-12)19-23(13(2)25)16-7-5-4-6-15(16)17-18(26)21-20(27-3)22-24(17)19/h4-11,19H,1-3H3/p+1/t19-/m0/s1
InChIKeyMJILAJYOMWZCNS-IBGZPJMESA-O
XLogP2.67
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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-(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-(dimethylamino)phenyl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187851
(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-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939222
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940120
7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939215
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
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-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188065
7-acetyl-3-methylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940124

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188044) is (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-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]2c1ccc(C)cc1.
What is the InChIKey of (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is MJILAJYOMWZCNS-IBGZPJMESA-O. The full InChI is InChI=1S/C20H18N4O2S/c1-12-8-10-14(11-9-12)19-23(13(2)25)16-7-5-4-6-15(16)17-18(26)21-20(27-3)22-24(17)19/h4-11,19H,1-3H3/p+1/t19-/m0/s1.
What are the key properties of (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 379.47 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).