3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one

C18H15N5O — CID 561455

IUPAC3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccccc1
InChIInChI=1S/C18H15N5O/c24-18-16-17(19-13-22(18)11-14-7-3-1-4-8-14)23(21-20-16)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyHDEZOKDQFBVVAI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.08
Rot. Bonds4

About 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one

3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 561455) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID561455
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccccc1
InChIInChI=1S/C18H15N5O/c24-18-16-17(19-13-22(18)11-14-7-3-1-4-8-14)23(21-20-16)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyHDEZOKDQFBVVAI-UHFFFAOYSA-N
XLogP2.08
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one (CID 561455) is 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccccc1.
What is the InChIKey of 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HDEZOKDQFBVVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c24-18-16-17(19-13-22(18)11-14-7-3-1-4-8-14)23(21-20-16)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2.
What are the key properties of 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one?
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 317.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 561455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).