1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H23N5O — CID 18131514

IUPAC1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)N(Cc1ccccc1)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C21H23N5O/c1-15(2)25(13-16-9-5-4-6-10-16)14-19-22-23-21-24(3)20(27)17-11-7-8-12-18(17)26(19)21/h4-12,15H,13-14H2,1-3H3
InChIKeyUMUSYWWKQBGSBT-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.99
Rot. Bonds5

About 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18131514) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18131514
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)N(Cc1ccccc1)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C21H23N5O/c1-15(2)25(13-16-9-5-4-6-10-16)14-19-22-23-21-24(3)20(27)17-11-7-8-12-18(17)26(19)21/h4-12,15H,13-14H2,1-3H3
InChIKeyUMUSYWWKQBGSBT-UHFFFAOYSA-N
XLogP2.99
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361
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-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18144894
1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47552113
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18088550
1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087943
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60506304
1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55868235

Frequently Asked Questions

What is the IUPAC name of 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18131514) is 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)N(Cc1ccccc1)Cc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UMUSYWWKQBGSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15(2)25(13-16-9-5-4-6-10-16)14-19-22-23-21-24(3)20(27)17-11-7-8-12-18(17)26(19)21/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 361.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18131514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).