3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H28N6O2 — CID 135462771

IUPAC3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCC(CC)C(=O)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C22H28N6O2/c1-3-16(4-2)22(30)27-12-8-11-17(14-27)19-23-20-18(21(29)24-19)25-26-28(20)13-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24,29)
InChIKeyMQMHGXQKSPJYNF-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.71
Rot. Bonds6

About 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135462771) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135462771
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCC(CC)C(=O)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C22H28N6O2/c1-3-16(4-2)22(30)27-12-8-11-17(14-27)19-23-20-18(21(29)24-19)25-26-28(20)13-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24,29)
InChIKeyMQMHGXQKSPJYNF-UHFFFAOYSA-N
XLogP2.71
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-benzyl-5-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740545
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624190
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698918
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135462771) is 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCC(CC)C(=O)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MQMHGXQKSPJYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-16(4-2)22(30)27-12-8-11-17(14-27)19-23-20-18(21(29)24-19)25-26-28(20)13-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24,29).
What are the key properties of 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 408.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135462771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).