3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one

C11H9N5O — CID 135412542

IUPAC3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
InChIKeyGKILZMOZUNSGBZ-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.56
Rot. Bonds2

About 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135412542) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135412542
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
InChIKeyGKILZMOZUNSGBZ-UHFFFAOYSA-N
XLogP0.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
3-(3,5-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200053
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
1-benzyl-N-methyl-5-[(trifluoroacetyl)amino]-1H-1,2,3-triazole-4-carboxamide
CID 713871
ethyl 2-(3-(4-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)acetate
CID 2814605
Hypoxanthine, 9-benzyl-
CID 135418567
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219
3-[(4-Methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3236484

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135412542) is 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GKILZMOZUNSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17).
What are the key properties of 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 227.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135412542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).