1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H22FN5O — CID 18144894

IUPAC1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22FN5O/c1-29(23(17-8-4-3-5-9-17)18-12-14-19(26)15-13-18)16-22-27-28-25-30(2)24(32)20-10-6-7-11-21(20)31(22)25/h3-15,23H,16H2,1-2H3
InChIKeyMFLAWWFEJITOCS-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.94
Rot. Bonds5

About 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18144894) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18144894
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22FN5O/c1-29(23(17-8-4-3-5-9-17)18-12-14-19(26)15-13-18)16-22-27-28-25-30(2)24(32)20-10-6-7-11-21(20)31(22)25/h3-15,23H,16H2,1-2H3
InChIKeyMFLAWWFEJITOCS-UHFFFAOYSA-N
XLogP3.94
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[[ethyl-[1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51120142
1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94468152
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18131514
(1S)-1-(4-fluorophenyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine
CID 97076119
1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55868235
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087943
1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47552113
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
4-methyl-1-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18291595
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87019551

Frequently Asked Questions

What is the IUPAC name of 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18144894) is 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CN(Cc1nnc2n(C)c(=O)c3ccccc3n12)C(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MFLAWWFEJITOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-29(23(17-8-4-3-5-9-17)18-12-14-19(26)15-13-18)16-22-27-28-25-30(2)24(32)20-10-6-7-11-21(20)31(22)25/h3-15,23H,16H2,1-2H3.
What are the key properties of 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 427.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18144894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).