6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

C21H21N4O+ — CID 156590949

IUPAC6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESC=Cc1ccc(Cn2c(=O)n3nc(CCC)[nH+]c3c3ccccc32)cc1
InChIInChI=1S/C21H20N4O/c1-3-7-19-22-20-17-8-5-6-9-18(17)24(21(26)25(20)23-19)14-16-12-10-15(4-2)11-13-16/h4-6,8-13H,2-3,7,14H2,1H3/p+1
InChIKeyATOKWCVRRODAGR-UHFFFAOYSA-O
MW345.43 g/mol
LogP3.11
Rot. Bonds5

About 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (PubChem CID 156590949) has the molecular formula C21H21N4O+ and a molecular weight of 345.43 g/mol. Its IUPAC name is 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.

Molecular Properties

Compound Name6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
PubChem CID156590949
Molecular FormulaC21H21N4O+
Molecular Weight345.43 g/mol
Exact Mass345.17
IUPAC Name6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESC=Cc1ccc(Cn2c(=O)n3nc(CCC)[nH+]c3c3ccccc32)cc1
InChIInChI=1S/C21H20N4O/c1-3-7-19-22-20-17-8-5-6-9-18(17)24(21(26)25(20)23-19)14-16-12-10-15(4-2)11-13-16/h4-6,8-13H,2-3,7,14H2,1H3/p+1
InChIKeyATOKWCVRRODAGR-UHFFFAOYSA-O
XLogP3.11
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
CID 156591147
N-(3-chlorophenyl)-2-(5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)acetamide
CID 156590813
6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
CID 156590638
11-[(4-ethenylphenyl)methyl]-5-methylindolo[3,2-b]carbazole
CID 102393691
2-[(4-ethenylphenyl)methyl]-5-propyltetrazole
CID 172619544
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207369
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199
3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
CID 163967167
4-(2-carbazol-9-ylethyl)benzaldehyde
CID 102156991
3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
CID 53207354
1-benzyl-3-ethylbenzimidazol-2-one
CID 22558159

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The IUPAC name of 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (CID 156590949) is 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.
What is the SMILES notation for 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The canonical SMILES for 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is C=Cc1ccc(Cn2c(=O)n3nc(CCC)[nH+]c3c3ccccc32)cc1.
What is the InChIKey of 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The InChIKey is ATOKWCVRRODAGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O/c1-3-7-19-22-20-17-8-5-6-9-18(17)24(21(26)25(20)23-19)14-16-12-10-15(4-2)11-13-16/h4-6,8-13H,2-3,7,14H2,1H3/p+1.
What are the key properties of 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one has a molecular weight of 345.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is sourced from PubChem (CID 156590949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).