7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one

C16H23N6O2+ — CID 140873456

IUPAC7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one
SMILESCc1cc(CCCCn2cnn3cn[n+](CC(C)C)c3c2=O)on1
InChIInChI=1S/C16H23N6O2/c1-12(2)9-21-15-16(23)20(10-17-22(15)11-18-21)7-5-4-6-14-8-13(3)19-24-14/h8,10-12H,4-7,9H2,1-3H3/q+1
InChIKeyOFIFWHAPKLJOIT-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.15
Rot. Bonds7

About 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one

7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one (PubChem CID 140873456) has the molecular formula C16H23N6O2+ and a molecular weight of 331.40 g/mol. Its IUPAC name is 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one.

Molecular Properties

Compound Name7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one
PubChem CID140873456
Molecular FormulaC16H23N6O2+
Molecular Weight331.40 g/mol
Exact Mass331.19
IUPAC Name7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one
SMILESCc1cc(CCCCn2cnn3cn[n+](CC(C)C)c3c2=O)on1
InChIInChI=1S/C16H23N6O2/c1-12(2)9-21-15-16(23)20(10-17-22(15)11-18-21)7-5-4-6-14-8-13(3)19-24-14/h8,10-12H,4-7,9H2,1-3H3/q+1
InChIKeyOFIFWHAPKLJOIT-UHFFFAOYSA-N
XLogP1.15
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one?
The IUPAC name of 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one (CID 140873456) is 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one.
What is the SMILES notation for 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one?
The canonical SMILES for 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one is Cc1cc(CCCCn2cnn3cn[n+](CC(C)C)c3c2=O)on1.
What is the InChIKey of 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one?
The InChIKey is OFIFWHAPKLJOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N6O2/c1-12(2)9-21-15-16(23)20(10-17-22(15)11-18-21)7-5-4-6-14-8-13(3)19-24-14/h8,10-12H,4-7,9H2,1-3H3/q+1.
What are the key properties of 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one?
7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one has a molecular weight of 331.40 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-1-(2-methylpropyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazin-1-ium-8-one is sourced from PubChem (CID 140873456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).