3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H24N6O2 — CID 135906725

IUPAC3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C20H24N6O2/c1-2-7-16(27)25-11-6-10-15(13-25)18-21-19-17(20(28)22-18)23-24-26(19)12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,21,22,28)/t15-/m0/s1
InChIKeyMULIULNNBQLISR-HNNXBMFYSA-N
MW380.45 g/mol
LogP2.07
Rot. Bonds5

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

3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135906725) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135906725
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C20H24N6O2/c1-2-7-16(27)25-11-6-10-15(13-25)18-21-19-17(20(28)22-18)23-24-26(19)12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,21,22,28)/t15-/m0/s1
InChIKeyMULIULNNBQLISR-HNNXBMFYSA-N
XLogP2.07
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549
3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740545
3-benzyl-5-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462771
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
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-(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
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887346

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135906725) is 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCCC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MULIULNNBQLISR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-2-7-16(27)25-11-6-10-15(13-25)18-21-19-17(20(28)22-18)23-24-26(19)12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,21,22,28)/t15-/m0/s1.
What are the key properties of 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 380.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135906725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).