7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one

C4H6N6O2 — CID 137219440

IUPAC7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
SMILESO=C1Nc2n[nH]nc2C(NO)N1
InChIInChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)
InChIKeyPSACWCVWWGIEIW-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.08
Rot. Bonds1

About 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one

7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one (PubChem CID 137219440) has the molecular formula C4H6N6O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
PubChem CID137219440
Molecular FormulaC4H6N6O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
SMILESO=C1Nc2n[nH]nc2C(NO)N1
InChIInChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)
InChIKeyPSACWCVWWGIEIW-UHFFFAOYSA-N
XLogP-1.08
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one (CID 137219440) is 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one is O=C1Nc2n[nH]nc2C(NO)N1.
What is the InChIKey of 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
The InChIKey is PSACWCVWWGIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11).
What are the key properties of 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one?
7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one has a molecular weight of 170.13 g/mol, XLogP of -1.08, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137219440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).