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

C17H22N4O — CID 46965231

IUPAC2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc(C)c2cc(CNC(C)C)c3nn(C)c(=O)n3c2c1
InChIInChI=1S/C17H22N4O/c1-10(2)18-9-13-8-14-12(4)6-11(3)7-15(14)21-16(13)19-20(5)17(21)22/h6-8,10,18H,9H2,1-5H3
InChIKeyZUOTWCCWXCXZKH-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.30
Rot. Bonds3

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

2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 46965231) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID46965231
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc(C)c2cc(CNC(C)C)c3nn(C)c(=O)n3c2c1
InChIInChI=1S/C17H22N4O/c1-10(2)18-9-13-8-14-12(4)6-11(3)7-15(14)21-16(13)19-20(5)17(21)22/h6-8,10,18H,9H2,1-5H3
InChIKeyZUOTWCCWXCXZKH-UHFFFAOYSA-N
XLogP2.30
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 46965231) is 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one is Cc1cc(C)c2cc(CNC(C)C)c3nn(C)c(=O)n3c2c1.
What is the InChIKey of 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is ZUOTWCCWXCXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-10(2)18-9-13-8-14-12(4)6-11(3)7-15(14)21-16(13)19-20(5)17(21)22/h6-8,10,18H,9H2,1-5H3.
What are the key properties of 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one?
2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,8-trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 46965231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).