7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C23H23N4O2S+ — CID 136939904

IUPAC7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(C)ccc1C
InChIInChI=1S/C23H22N4O2S/c1-5-12-30-23-24-21(29)20-17-8-6-7-9-19(17)26(16(4)28)22(27(20)25-23)18-13-14(2)10-11-15(18)3/h5-11,13,22H,1,12H2,2-4H3/p+1
InChIKeyJRBPFBLJNQSTJV-UHFFFAOYSA-O
MW419.53 g/mol
LogP3.53
Rot. Bonds4

About 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939904) has the molecular formula C23H23N4O2S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939904
Molecular FormulaC23H23N4O2S+
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(C)ccc1C
InChIInChI=1S/C23H22N4O2S/c1-5-12-30-23-24-21(29)20-17-8-6-7-9-19(17)26(16(4)28)22(27(20)25-23)18-13-14(2)10-11-15(18)3/h5-11,13,22H,1,12H2,2-4H3/p+1
InChIKeyJRBPFBLJNQSTJV-UHFFFAOYSA-O
XLogP3.53
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939923
(6R)-7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187796
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189137
7-acetyl-6-[4-(dimethylamino)phenyl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939500
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188133
(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187903
[4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate
CID 136939896
(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189467
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598
(6R)-7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188383
(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-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188044

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939904) is 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(C)ccc1C.
What is the InChIKey of 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is JRBPFBLJNQSTJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O2S/c1-5-12-30-23-24-21(29)20-17-8-6-7-9-19(17)26(16(4)28)22(27(20)25-23)18-13-14(2)10-11-15(18)3/h5-11,13,22H,1,12H2,2-4H3/p+1.
What are the key properties of 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 419.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).