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

C21H25ClN6O2 — CID 135439097

IUPAC3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C21H25ClN6O2/c1-21(2,3)20(30)27-10-8-13(9-11-27)17-23-18-16(19(29)24-17)25-26-28(18)12-14-6-4-5-7-15(14)22/h4-7,13H,8-12H2,1-3H3,(H,23,24,29)
InChIKeyNOXOSDVBXASDOT-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.97
Rot. Bonds3

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

3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135439097) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135439097
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C21H25ClN6O2/c1-21(2,3)20(30)27-10-8-13(9-11-27)17-23-18-16(19(29)24-17)25-26-28(18)12-14-6-4-5-7-15(14)22/h4-7,13H,8-12H2,1-3H3,(H,23,24,29)
InChIKeyNOXOSDVBXASDOT-UHFFFAOYSA-N
XLogP2.97
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473414
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481308
3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135875388
3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136822642
3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417842
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417870
5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403297
3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417874

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135439097) is 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NOXOSDVBXASDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-21(2,3)20(30)27-10-8-13(9-11-27)17-23-18-16(19(29)24-17)25-26-28(18)12-14-6-4-5-7-15(14)22/h4-7,13H,8-12H2,1-3H3,(H,23,24,29).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 428.92 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135439097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).