1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H22FN5O — CID 94468152

IUPAC1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O/c1-4-26(14(2)15-9-11-16(22)12-10-15)13-19-23-24-21-25(3)20(28)17-7-5-6-8-18(17)27(19)21/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyBLLKSLDZODSVEK-CQSZACIVSA-N
MW379.44 g/mol
LogP3.30
Rot. Bonds5

About 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 94468152) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID94468152
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O/c1-4-26(14(2)15-9-11-16(22)12-10-15)13-19-23-24-21-25(3)20(28)17-7-5-6-8-18(17)27(19)21/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyBLLKSLDZODSVEK-CQSZACIVSA-N
XLogP3.30
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18144894
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18131514
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
1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 167842993
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87019551
1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47019479

Frequently Asked Questions

What is the IUPAC name of 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 94468152) is 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)[C@H](C)c1ccc(F)cc1.
What is the InChIKey of 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BLLKSLDZODSVEK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-4-26(14(2)15-9-11-16(22)12-10-15)13-19-23-24-21-25(3)20(28)17-7-5-6-8-18(17)27(19)21/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 379.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 94468152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).