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

C25H29ClN6O2 — CID 20880964

IUPAC3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C25H29ClN6O2/c1-3-30(4-2)16-15-27-23(33)14-13-22-28-29-25-31(17-18-9-11-19(26)12-10-18)24(34)20-7-5-6-8-21(20)32(22)25/h5-12H,3-4,13-17H2,1-2H3,(H,27,33)
InChIKeyPYPJQKZUSFJCRS-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.14
Rot. Bonds10

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

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 20880964) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide
PubChem CID20880964
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C25H29ClN6O2/c1-3-30(4-2)16-15-27-23(33)14-13-22-28-29-25-31(17-18-9-11-19(26)12-10-18)24(34)20-7-5-6-8-21(20)32(22)25/h5-12H,3-4,13-17H2,1-2H3,(H,27,33)
InChIKeyPYPJQKZUSFJCRS-UHFFFAOYSA-N
XLogP3.14
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(chloromethyl)-4-methyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2560531
4-[3-(4-Benzhydrylpiperazin-1-yl)propyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9826988
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 16807350
1-(chloromethyl)-4-pentyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2090922
8-Methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2119825
1-(chloromethyl)-4-(3-methylbutyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 2125318
1-[[Benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2568195
1-(4-chlorophenyl)-4-phenethyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 7125868
3-{4-[(2-chlorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-(4-fluorophenyl)propanamide
CID 16010721
3-{4-[(2-chlorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-phenylpropanamide
CID 16010723
3-{4-[(2-chlorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-(3,4-difluorophenyl)propanamide
CID 16010729
N-(3-chlorophenyl)-3-[4-(2-methylpropyl)-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16010757

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide (CID 20880964) is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide?
The InChIKey is PYPJQKZUSFJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-3-30(4-2)16-15-27-23(33)14-13-22-28-29-25-31(17-18-9-11-19(26)12-10-18)24(34)20-7-5-6-8-21(20)32(22)25/h5-12H,3-4,13-17H2,1-2H3,(H,27,33).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide?
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 481.00 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 20880964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).