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

C27H24ClN5O2 — CID 20880764

IUPAC3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2/c28-21-12-10-19(11-13-21)16-17-29-25(34)15-14-24-30-31-27-32(18-20-6-2-1-3-7-20)26(35)22-8-4-5-9-23(22)33(24)27/h1-13H,14-18H2,(H,29,34)
InChIKeyIAHJJYNVFIAHOW-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.04
Rot. Bonds8

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

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide (PubChem CID 20880764) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
PubChem CID20880764
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2/c28-21-12-10-19(11-13-21)16-17-29-25(34)15-14-24-30-31-27-32(18-20-6-2-1-3-7-20)26(35)22-8-4-5-9-23(22)33(24)27/h1-13H,14-18H2,(H,29,34)
InChIKeyIAHJJYNVFIAHOW-UHFFFAOYSA-N
XLogP4.04
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 16832838
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-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
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-[3-(N-ethyl-3-methylanilino)propyl]propanamide
CID 46260286
N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880855
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20880758
4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20880970
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16807289
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 98610666

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-[2-(4-chlorophenyl)ethyl]propanamide?
The IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide (CID 20880764) is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide is O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide?
The InChIKey is IAHJJYNVFIAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c28-21-12-10-19(11-13-21)16-17-29-25(34)15-14-24-30-31-27-32(18-20-6-2-1-3-7-20)26(35)22-8-4-5-9-23(22)33(24)27/h1-13H,14-18H2,(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-[2-(4-chlorophenyl)ethyl]propanamide?
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide has a molecular weight of 485.98 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2-(4-chlorophenyl)ethyl]propanamide is sourced from PubChem (CID 20880764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).