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

C27H24ClN5O2 — CID 20881040

IUPAC3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C27H24ClN5O2/c1-18-10-12-19(13-11-18)16-29-25(34)15-14-24-30-31-27-32(17-20-6-2-4-8-22(20)28)26(35)21-7-3-5-9-23(21)33(24)27/h2-13H,14-17H2,1H3,(H,29,34)
InChIKeyQYQLNBPEGCYXRN-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.30
Rot. Bonds7

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

3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 20881040) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID20881040
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C27H24ClN5O2/c1-18-10-12-19(13-11-18)16-29-25(34)15-14-24-30-31-27-32(17-20-6-2-4-8-22(20)28)26(35)21-7-3-5-9-23(21)33(24)27/h2-13H,14-17H2,1H3,(H,29,34)
InChIKeyQYQLNBPEGCYXRN-UHFFFAOYSA-N
XLogP4.30
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[Benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2568195
4-benzyl-1-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 7125864
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-(4-methoxyphenyl)propanamide
CID 16010725
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
4-(2-Methylpropyl)-1-[3-oxo-3-(4-phenylpiperazin-1-YL)propyl]-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-5-one
CID 16010761

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 20881040) is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is QYQLNBPEGCYXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-18-10-12-19(13-11-18)16-29-25(34)15-14-24-30-31-27-32(17-20-6-2-4-8-22(20)28)26(35)21-7-3-5-9-23(21)33(24)27/h2-13H,14-17H2,1H3,(H,29,34).
What are the key properties of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 485.98 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 20881040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).