4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H22ClN5O3 — CID 20880970

IUPAC4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCOCC1
InChIInChI=1S/C23H22ClN5O3/c24-17-7-5-16(6-8-17)15-28-22(31)18-3-1-2-4-19(18)29-20(25-26-23(28)29)9-10-21(30)27-11-13-32-14-12-27/h1-8H,9-15H2
InChIKeyQFGZNHCUHFCRPJ-UHFFFAOYSA-N
MW451.91 g/mol
LogP2.54
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 20880970) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID20880970
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCOCC1
InChIInChI=1S/C23H22ClN5O3/c24-17-7-5-16(6-8-17)15-28-22(31)18-3-1-2-4-19(18)29-20(25-26-23(28)29)9-10-21(30)27-11-13-32-14-12-27/h1-8H,9-15H2
InChIKeyQFGZNHCUHFCRPJ-UHFFFAOYSA-N
XLogP2.54
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46260289
4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423859
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423849
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
CID 20880962
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
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881041
3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20881037
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 20880798
N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 6622915

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 20880970) is 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCOCC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QFGZNHCUHFCRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-17-7-5-16(6-8-17)15-28-22(31)18-3-1-2-4-19(18)29-20(25-26-23(28)29)9-10-21(30)27-11-13-32-14-12-27/h1-8H,9-15H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 451.91 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 20880970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).