N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H17ClFN5O2 — CID 50743275

IUPACN-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1nnc2n(-c3cccc(F)c3)c(=O)c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3n12
InChIInChI=1S/C24H17ClFN5O2/c1-14-28-29-24-30(14)21-11-16(22(32)27-13-15-5-8-17(25)9-6-15)7-10-20(21)23(33)31(24)19-4-2-3-18(26)12-19/h2-12H,13H2,1H3,(H,27,32)
InChIKeyOLSMOYQPTGVVNI-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.06
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50743275) has the molecular formula C24H17ClFN5O2 and a molecular weight of 461.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50743275
Molecular FormulaC24H17ClFN5O2
Molecular Weight461.88 g/mol
Exact Mass461.11
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1nnc2n(-c3cccc(F)c3)c(=O)c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3n12
InChIInChI=1S/C24H17ClFN5O2/c1-14-28-29-24-30(14)21-11-16(22(32)27-13-15-5-8-17(25)9-6-15)7-10-20(21)23(33)31(24)19-4-2-3-18(26)12-19/h2-12H,13H2,1H3,(H,27,32)
InChIKeyOLSMOYQPTGVVNI-UHFFFAOYSA-N
XLogP4.06
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
N-(3,4-Difluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-1-YL]propanamide
CID 16010783
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl}-4-(2-methylpropyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16010785
1-{3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}-4-(2-methylpropyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16010787
1-{3-[4-(2-Fluorophenyl)piperazin-1-YL]-3-oxopropyl}-4-(2-methylpropyl)-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-5-one
CID 16010789
3-{4-benzyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide
CID 20880788
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50743275) is N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1nnc2n(-c3cccc(F)c3)c(=O)c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3n12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is OLSMOYQPTGVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O2/c1-14-28-29-24-30(14)21-11-16(22(32)27-13-15-5-8-17(25)9-6-15)7-10-20(21)23(33)31(24)19-4-2-3-18(26)12-19/h2-12H,13H2,1H3,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 461.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50743275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).