3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole

C10H13N6O+ — CID 123566759

IUPAC3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole
SMILESC=[N+]1CCn2c(-c3nc(C)no3)nnc2C1C
InChIInChI=1S/C10H13N6O/c1-6-8-12-13-9(10-11-7(2)14-17-10)16(8)5-4-15(6)3/h6H,3-5H2,1-2H3/q+1
InChIKeyIHECUNQUJZRVKC-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.42
Rot. Bonds1

About 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole

3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole (PubChem CID 123566759) has the molecular formula C10H13N6O+ and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole
PubChem CID123566759
Molecular FormulaC10H13N6O+
Molecular Weight233.25 g/mol
Exact Mass233.11
IUPAC Name3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole
SMILESC=[N+]1CCn2c(-c3nc(C)no3)nnc2C1C
InChIInChI=1S/C10H13N6O/c1-6-8-12-13-9(10-11-7(2)14-17-10)16(8)5-4-15(6)3/h6H,3-5H2,1-2H3/q+1
InChIKeyIHECUNQUJZRVKC-UHFFFAOYSA-N
XLogP0.42
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole (CID 123566759) is 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole is C=[N+]1CCn2c(-c3nc(C)no3)nnc2C1C.
What is the InChIKey of 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole?
The InChIKey is IHECUNQUJZRVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N6O/c1-6-8-12-13-9(10-11-7(2)14-17-10)16(8)5-4-15(6)3/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole?
3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole has a molecular weight of 233.25 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 123566759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).