7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C21H21N4O2S+ — CID 136939811

IUPAC7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-3-9-17(26)24-16-13-8-7-12-15(16)18-19(27)22-21(28-2)23-25(18)20(24)14-10-5-4-6-11-14/h4-8,10-13,20H,3,9H2,1-2H3/p+1
InChIKeyCVWANFLLDFCFCR-UHFFFAOYSA-O
MW393.49 g/mol
LogP3.14
Rot. Bonds4

About 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939811) has the molecular formula C21H21N4O2S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939811
Molecular FormulaC21H21N4O2S+
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-3-9-17(26)24-16-13-8-7-12-15(16)18-19(27)22-21(28-2)23-25(18)20(24)14-10-5-4-6-11-14/h4-8,10-13,20H,3,9H2,1-2H3/p+1
InChIKeyCVWANFLLDFCFCR-UHFFFAOYSA-O
XLogP3.14
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.14
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-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187927
(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188751
(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189239
7-butanoyl-6-(furan-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939822
(6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189027
(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188753
6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940679
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-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188044
(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
(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
(6S)-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187920

Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939811) is 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccccc1.
What is the InChIKey of 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is CVWANFLLDFCFCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O2S/c1-3-9-17(26)24-16-13-8-7-12-15(16)18-19(27)22-21(28-2)23-25(18)20(24)14-10-5-4-6-11-14/h4-8,10-13,20H,3,9H2,1-2H3/p+1.
What are the key properties of 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).