1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H17ClFN5O — CID 18087943

IUPAC1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(Cc1c(F)cccc1Cl)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C19H17ClFN5O/c1-24(10-13-14(20)7-5-8-15(13)21)11-17-22-23-19-25(2)18(27)12-6-3-4-9-16(12)26(17)19/h3-9H,10-11H2,1-2H3
InChIKeySSNKKOAJGNXVPC-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.01
Rot. Bonds4

About 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18087943) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18087943
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Name1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(Cc1c(F)cccc1Cl)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C19H17ClFN5O/c1-24(10-13-14(20)7-5-8-15(13)21)11-17-22-23-19-25(2)18(27)12-6-3-4-9-16(12)26(17)19/h3-9H,10-11H2,1-2H3
InChIKeySSNKKOAJGNXVPC-UHFFFAOYSA-N
XLogP3.01
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47552113
1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55868235
1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18144894
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18131514
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361
1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94468152
1-[[ethyl-[1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51120142
1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 167842993
1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 135886996
4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60509332

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18087943) is 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CN(Cc1c(F)cccc1Cl)Cc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SSNKKOAJGNXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c1-24(10-13-14(20)7-5-8-15(13)21)11-17-22-23-19-25(2)18(27)12-6-3-4-9-16(12)26(17)19/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 385.83 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18087943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).