4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one

C21H22N4O — CID 46964684

IUPAC4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc(C)c2cc(CNCc3ccccc3)c3nn(C)c(=O)n3c2c1
InChIInChI=1S/C21H22N4O/c1-14-9-15(2)18-11-17(13-22-12-16-7-5-4-6-8-16)20-23-24(3)21(26)25(20)19(18)10-14/h4-11,22H,12-13H2,1-3H3
InChIKeyIMDKSBNDJLTRMW-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.09
Rot. Bonds4

About 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one

4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 46964684) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID46964684
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc(C)c2cc(CNCc3ccccc3)c3nn(C)c(=O)n3c2c1
InChIInChI=1S/C21H22N4O/c1-14-9-15(2)18-11-17(13-22-12-16-7-5-4-6-8-16)20-23-24(3)21(26)25(20)19(18)10-14/h4-11,22H,12-13H2,1-3H3
InChIKeyIMDKSBNDJLTRMW-UHFFFAOYSA-N
XLogP3.09
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 46964684) is 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one is Cc1cc(C)c2cc(CNCc3ccccc3)c3nn(C)c(=O)n3c2c1.
What is the InChIKey of 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is IMDKSBNDJLTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-9-15(2)18-11-17(13-22-12-16-7-5-4-6-8-16)20-23-24(3)21(26)25(20)19(18)10-14/h4-11,22H,12-13H2,1-3H3.
What are the key properties of 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 46964684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).