2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one

C4H5N5O — CID 56610917

IUPAC2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
SMILESO=C1N=CC2=NNNC2N1
InChIInChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1,3,8-9H,(H,6,10)
InChIKeyMJEJKUXPXLBPPS-UHFFFAOYSA-N
MW139.12 g/mol
LogP-1.43
Rot. Bonds

About 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one

2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one (PubChem CID 56610917) has the molecular formula C4H5N5O and a molecular weight of 139.12 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
PubChem CID56610917
Molecular FormulaC4H5N5O
Molecular Weight139.12 g/mol
Exact Mass139.05
IUPAC Name2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
SMILESO=C1N=CC2=NNNC2N1
InChIInChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1,3,8-9H,(H,6,10)
InChIKeyMJEJKUXPXLBPPS-UHFFFAOYSA-N
XLogP-1.43
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.12
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one (CID 56610917) is 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one is O=C1N=CC2=NNNC2N1.
What is the InChIKey of 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
The InChIKey is MJEJKUXPXLBPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1,3,8-9H,(H,6,10).
What are the key properties of 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one has a molecular weight of 139.12 g/mol, XLogP of -1.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydrotriazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 56610917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).