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

C26H21ClFN5O2 — CID 20880818

IUPACN-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl
InChIInChI=1S/C26H21ClFN5O2/c27-21-7-3-1-5-18(21)15-29-24(34)14-13-23-30-31-26-32(16-17-9-11-19(28)12-10-17)25(35)20-6-2-4-8-22(20)33(23)26/h1-12H,13-16H2,(H,29,34)
InChIKeyPTUACJTXBJDGFD-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.13
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880818) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20880818
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl
InChIInChI=1S/C26H21ClFN5O2/c27-21-7-3-1-5-18(21)15-29-24(34)14-13-23-30-31-26-32(16-17-9-11-19(28)12-10-17)25(35)20-6-2-4-8-22(20)33(23)26/h1-12H,13-16H2,(H,29,34)
InChIKeyPTUACJTXBJDGFD-UHFFFAOYSA-N
XLogP4.13
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880818) is N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is PTUACJTXBJDGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c27-21-7-3-1-5-18(21)15-29-24(34)14-13-23-30-31-26-32(16-17-9-11-19(28)12-10-17)25(35)20-6-2-4-8-22(20)33(23)26/h1-12H,13-16H2,(H,29,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 489.94 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).