6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C22H24N5O2S+ — CID 136940679

IUPAC6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N5O2S/c1-5-18(28)26-17-9-7-6-8-16(17)19-20(29)23-22(30-4)24-27(19)21(26)14-10-12-15(13-11-14)25(2)3/h6-13,21H,5H2,1-4H3/p+1
InChIKeyQZAYYHJNKPCYMW-UHFFFAOYSA-O
MW422.53 g/mol
LogP2.82
Rot. Bonds4

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

6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940679) has the molecular formula C22H24N5O2S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136940679
Molecular FormulaC22H24N5O2S+
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N5O2S/c1-5-18(28)26-17-9-7-6-8-16(17)19-20(29)23-22(30-4)24-27(19)21(26)14-10-12-15(13-11-14)25(2)3/h6-13,21H,5H2,1-4H3/p+1
InChIKeyQZAYYHJNKPCYMW-UHFFFAOYSA-O
XLogP2.82
TPSA73.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(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
(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189235
(6R)-7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187927
7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939811
(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188972
6-(2-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939911
7-acetyl-3-butylsulfanyl-6-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
(6S)-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189559
6-(2,3-dichlorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939878
(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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 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) is 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is QZAYYHJNKPCYMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N5O2S/c1-5-18(28)26-17-9-7-6-8-16(17)19-20(29)23-22(30-4)24-27(19)21(26)14-10-12-15(13-11-14)25(2)3/h6-13,21H,5H2,1-4H3/p+1.
What are the key properties of 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).