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

C26H21ClFN5O2 — CID 20881012

IUPAC3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1ccc(F)cc1
InChIInChI=1S/C26H21ClFN5O2/c27-21-7-3-1-5-18(21)16-32-25(35)20-6-2-4-8-22(20)33-23(30-31-26(32)33)13-14-24(34)29-15-17-9-11-19(28)12-10-17/h1-12H,13-16H2,(H,29,34)
InChIKeyUBULVYQVQSPWNR-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.13
Rot. Bonds7

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

3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 20881012) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 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-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID20881012
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1ccc(F)cc1
InChIInChI=1S/C26H21ClFN5O2/c27-21-7-3-1-5-18(21)16-32-25(35)20-6-2-4-8-22(20)33-23(30-31-26(32)33)13-14-24(34)29-15-17-9-11-19(28)12-10-17/h1-12H,13-16H2,(H,29,34)
InChIKeyUBULVYQVQSPWNR-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 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)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-fluorophenyl)methyl]propanamide (CID 20881012) is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]propanamide is O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1ccc(F)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-fluorophenyl)methyl]propanamide?
The InChIKey is UBULVYQVQSPWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c27-21-7-3-1-5-18(21)16-32-25(35)20-6-2-4-8-22(20)33-23(30-31-26(32)33)13-14-24(34)29-15-17-9-11-19(28)12-10-17/h1-12H,13-16H2,(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-fluorophenyl)methyl]propanamide?
3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]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 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 20881012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).