5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one

C6H9N4O+ — CID 57102876

IUPAC5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one
SMILESCc1cc(=O)n2c([nH+]1)NCN2
InChIInChI=1S/C6H8N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2,8H,3H2,1H3,(H,7,9)/p+1
InChIKeyMDVHMYHLASOINU-UHFFFAOYSA-O
MW153.16 g/mol
LogP-1.10
Rot. Bonds

About 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one

5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one (PubChem CID 57102876) has the molecular formula C6H9N4O+ and a molecular weight of 153.16 g/mol. Its IUPAC name is 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one.

Molecular Properties

Compound Name5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one
PubChem CID57102876
Molecular FormulaC6H9N4O+
Molecular Weight153.16 g/mol
Exact Mass153.08
IUPAC Name5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one
SMILESCc1cc(=O)n2c([nH+]1)NCN2
InChIInChI=1S/C6H8N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2,8H,3H2,1H3,(H,7,9)/p+1
InChIKeyMDVHMYHLASOINU-UHFFFAOYSA-O
XLogP-1.10
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one?
The IUPAC name of 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one (CID 57102876) is 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one.
What is the SMILES notation for 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one?
The canonical SMILES for 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one is Cc1cc(=O)n2c([nH+]1)NCN2.
What is the InChIKey of 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one?
The InChIKey is MDVHMYHLASOINU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2,8H,3H2,1H3,(H,7,9)/p+1.
What are the key properties of 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one?
5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one has a molecular weight of 153.16 g/mol, XLogP of -1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one is sourced from PubChem (CID 57102876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).