2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C16H19N5O — CID 16669326

IUPAC2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESCC1CCN(Cn2nc3c4ccccc4ncn3c2=O)CC1
InChIInChI=1S/C16H19N5O/c1-12-6-8-19(9-7-12)11-21-16(22)20-10-17-14-5-3-2-4-13(14)15(20)18-21/h2-5,10,12H,6-9,11H2,1H3
InChIKeyFCENNOCOOUADQO-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.73
Rot. Bonds2

About 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 16669326) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID16669326
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESCC1CCN(Cn2nc3c4ccccc4ncn3c2=O)CC1
InChIInChI=1S/C16H19N5O/c1-12-6-8-19(9-7-12)11-21-16(22)20-10-17-14-5-3-2-4-13(14)15(20)18-21/h2-5,10,12H,6-9,11H2,1H3
InChIKeyFCENNOCOOUADQO-UHFFFAOYSA-N
XLogP1.73
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 16669326) is 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is CC1CCN(Cn2nc3c4ccccc4ncn3c2=O)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is FCENNOCOOUADQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-12-6-8-19(9-7-12)11-21-16(22)20-10-17-14-5-3-2-4-13(14)15(20)18-21/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 297.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 16669326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).