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

C17H13N5O — CID 135818451

IUPAC3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H13N5O/c23-17-14-16(18-15(19-17)13-9-5-2-6-10-13)22(21-20-14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,19,23)
InChIKeyVIDVFQQJMRKFSX-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.23
Rot. Bonds3

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

3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135818451) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135818451
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H13N5O/c23-17-14-16(18-15(19-17)13-9-5-2-6-10-13)22(21-20-14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,19,23)
InChIKeyVIDVFQQJMRKFSX-UHFFFAOYSA-N
XLogP2.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-5-phenyl-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

3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617351
3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818448
3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413834
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698918
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135818451) is 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(-c2ccccc2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VIDVFQQJMRKFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c23-17-14-16(18-15(19-17)13-9-5-2-6-10-13)22(21-20-14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,19,23).
What are the key properties of 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 303.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135818451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).