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

C18H15N5O — CID 135413815

IUPAC3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C18H15N5O/c24-18-16-17(19-15(20-18)11-13-7-3-1-4-8-13)23(22-21-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20,24)
InChIKeyBHRBEXROVFSTQL-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.15
Rot. Bonds4

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

3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135413815) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135413815
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C18H15N5O/c24-18-16-17(19-15(20-18)11-13-7-3-1-4-8-13)23(22-21-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20,24)
InChIKeyBHRBEXROVFSTQL-UHFFFAOYSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
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-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
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-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-benzyl-5-chlorotriazolo[4,5-d]pyrimidin-7-amine
CID 124908742
6-benzyl-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 163926898

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135413815) is 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(Cc2ccccc2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BHRBEXROVFSTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c24-18-16-17(19-15(20-18)11-13-7-3-1-4-8-13)23(22-21-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20,24).
What are the key properties of 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 317.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135413815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).