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

About 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

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 (PubChem CID 46260286) has the molecular formula C31H33ClN6O2 and a molecular weight of 557.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	46260286
Molecular Formula	C31H33ClN6O2
Molecular Weight	557.10 g/mol
Exact Mass	556.24
IUPAC Name	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
SMILES	CCN(CCCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)c1cccc(C)c1
InChI	InChI=1S/C31H33ClN6O2/c1-3-36(25-9-6-8-22(2)20-25)19-7-18-33-29(39)17-16-28-34-35-31-37(21-23-12-14-24(32)15-13-23)30(40)26-10-4-5-11-27(26)38(28)31/h4-6,8-15,20H,3,7,16-19,21H2,1-2H3,(H,33,39)
InChIKey	XNUUUBLDOCLPNQ-UHFFFAOYSA-N
XLogP	5.02
TPSA	84.53 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.10
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

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-[3-(N-ethyl-3-methylanilino)propyl]propanamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CCCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)c1cccc(C)c1.

What is the InChIKey of 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?

The InChIKey is XNUUUBLDOCLPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O2/c1-3-36(25-9-6-8-22(2)20-25)19-7-18-33-29(39)17-16-28-34-35-31-37(21-23-12-14-24(32)15-13-23)30(40)26-10-4-5-11-27(26)38(28)31/h4-6,8-15,20H,3,7,16-19,21H2,1-2H3,(H,33,39).

What are the key properties of 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?

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 has a molecular weight of 557.10 g/mol, XLogP of 5.02, 11 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-[3-(N-ethyl-3-methylanilino)propyl]propanamide is sourced from PubChem (CID 46260286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).