6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

C21H22ClN4O3+ — CID 156590677

IUPAC6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESCCCc1nn2c(=O)n(Cc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2[nH+]1
InChIInChI=1S/C21H21ClN4O3/c1-4-6-19-23-20-15-10-17(28-2)18(29-3)11-16(15)25(21(27)26(20)24-19)12-13-7-5-8-14(22)9-13/h5,7-11H,4,6,12H2,1-3H3/p+1
InChIKeyZBZAQTAMVVOPGG-UHFFFAOYSA-O
MW413.89 g/mol
LogP3.13
Rot. Bonds6

About 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (PubChem CID 156590677) has the molecular formula C21H22ClN4O3+ and a molecular weight of 413.89 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
PubChem CID156590677
Molecular FormulaC21H22ClN4O3+
Molecular Weight413.89 g/mol
Exact Mass413.14
IUPAC Name6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESCCCc1nn2c(=O)n(Cc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2[nH+]1
InChIInChI=1S/C21H21ClN4O3/c1-4-6-19-23-20-15-10-17(28-2)18(29-3)11-16(15)25(21(27)26(20)24-19)12-13-7-5-8-14(22)9-13/h5,7-11H,4,6,12H2,1-3H3/p+1
InChIKeyZBZAQTAMVVOPGG-UHFFFAOYSA-O
XLogP3.13
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8,9-dimethoxy-5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)-N-(4-fluorophenyl)acetamide
CID 156590571
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-phenylquinazoline-2,4-dione
CID 17172499
6-[(4-ethenylphenyl)methyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
CID 156590949
N-(3-chlorophenyl)-2-(5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)acetamide
CID 156590813
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 50793305
4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50793489
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 27444645
1-[(3-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
CID 15989209
N-(4-methoxyphenyl)-2-(5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)acetamide
CID 156590909
6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 53030633
1-[(3-chlorophenyl)methyl]-5-hydroxy-4-[3-(4-methoxyphenyl)propyl]-3-propylimidazol-2-one
CID 90815050
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (CID 156590677) is 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is CCCc1nn2c(=O)n(Cc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2[nH+]1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The InChIKey is ZBZAQTAMVVOPGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN4O3/c1-4-6-19-23-20-15-10-17(28-2)18(29-3)11-16(15)25(21(27)26(20)24-19)12-13-7-5-8-14(22)9-13/h5,7-11H,4,6,12H2,1-3H3/p+1.
What are the key properties of 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one has a molecular weight of 413.89 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-8,9-dimethoxy-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is sourced from PubChem (CID 156590677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).