3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

C28H27N5O5 — CID 20880886

IUPAC3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C28H27N5O5/c1-36-22-15-19(16-23(37-2)26(22)38-3)29-25(34)14-13-24-30-31-28-32(17-18-9-5-4-6-10-18)27(35)20-11-7-8-12-21(20)33(24)28/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,34)
InChIKeyCOJSIWMZLBGGMT-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.69
Rot. Bonds9

About 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 20880886) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID20880886
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C28H27N5O5/c1-36-22-15-19(16-23(37-2)26(22)38-3)29-25(34)14-13-24-30-31-28-32(17-18-9-5-4-6-10-18)27(35)20-11-7-8-12-21(20)33(24)28/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,34)
InChIKeyCOJSIWMZLBGGMT-UHFFFAOYSA-N
XLogP3.69
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20880758
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 20880941
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880905
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
CID 20880962
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 50761740
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
CID 16807361
4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423849
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881126
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide (CID 20880886) is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC.
What is the InChIKey of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is COJSIWMZLBGGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-36-22-15-19(16-23(37-2)26(22)38-3)29-25(34)14-13-24-30-31-28-32(17-18-9-5-4-6-10-18)27(35)20-11-7-8-12-21(20)33(24)28/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,34).
What are the key properties of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 513.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 20880886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).