5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium

C16H23N8+ — CID 165416160

IUPAC5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
SMILESCC1=NCC(C)=[N+]2N=C(CCc3nc(N4CCCC4)n(C)n3)N=C12
InChIInChI=1S/C16H23N8/c1-11-10-17-12(2)15-18-13(21-24(11)15)6-7-14-19-16(22(3)20-14)23-8-4-5-9-23/h4-10H2,1-3H3/q+1
InChIKeyLGSBAVHZLJVZJT-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.02
Rot. Bonds4

About 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium

5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium (PubChem CID 165416160) has the molecular formula C16H23N8+ and a molecular weight of 327.42 g/mol. Its IUPAC name is 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium.

Molecular Properties

Compound Name5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
PubChem CID165416160
Molecular FormulaC16H23N8+
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
SMILESCC1=NCC(C)=[N+]2N=C(CCc3nc(N4CCCC4)n(C)n3)N=C12
InChIInChI=1S/C16H23N8/c1-11-10-17-12(2)15-18-13(21-24(11)15)6-7-14-19-16(22(3)20-14)23-8-4-5-9-23/h4-10H2,1-3H3/q+1
InChIKeyLGSBAVHZLJVZJT-UHFFFAOYSA-N
XLogP1.02
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The IUPAC name of 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium (CID 165416160) is 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium.
What is the SMILES notation for 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The canonical SMILES for 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium is CC1=NCC(C)=[N+]2N=C(CCc3nc(N4CCCC4)n(C)n3)N=C12.
What is the InChIKey of 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The InChIKey is LGSBAVHZLJVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N8/c1-11-10-17-12(2)15-18-13(21-24(11)15)6-7-14-19-16(22(3)20-14)23-8-4-5-9-23/h4-10H2,1-3H3/q+1.
What are the key properties of 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium has a molecular weight of 327.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium is sourced from PubChem (CID 165416160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).