5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one

C4H6N6O — CID 45083092

IUPAC5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one
SMILESNC1=NC2N=NNC2C(=O)N1
InChIInChI=1S/C4H6N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h1-2H,(H,8,9)(H3,5,6,7,11)
InChIKeyJQEYKFMPCHACPK-UHFFFAOYSA-N
MW154.13 g/mol
LogP-1.90
Rot. Bonds

About 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one

5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one (PubChem CID 45083092) has the molecular formula C4H6N6O and a molecular weight of 154.13 g/mol. Its IUPAC name is 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one
PubChem CID45083092
Molecular FormulaC4H6N6O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one
SMILESNC1=NC2N=NNC2C(=O)N1
InChIInChI=1S/C4H6N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h1-2H,(H,8,9)(H3,5,6,7,11)
InChIKeyJQEYKFMPCHACPK-UHFFFAOYSA-N
XLogP-1.90
TPSA104.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 166638391
4-amino-2-hydroxy-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 122691685
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CID 104824181
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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one (CID 45083092) is 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one is NC1=NC2N=NNC2C(=O)N1.
What is the InChIKey of 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JQEYKFMPCHACPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h1-2H,(H,8,9)(H3,5,6,7,11).
What are the key properties of 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one?
5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 154.13 g/mol, XLogP of -1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3a,6,7a-tetrahydrotriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 45083092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).