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

C17H25N8+ — CID 165416148

IUPAC5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
SMILESCC1=C2N=C(CCc3nc(N4CCCCC4)nn3C)N=[N+]2C(C)C=N1
InChIInChI=1S/C17H25N8/c1-12-11-18-13(2)16-19-14(21-25(12)16)7-8-15-20-17(22-23(15)3)24-9-5-4-6-10-24/h11-12H,4-10H2,1-3H3/q+1
InChIKeyZCJJMWKIQNXIGH-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.28
Rot. Bonds4

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

5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium (PubChem CID 165416148) has the molecular formula C17H25N8+ and a molecular weight of 341.44 g/mol. Its IUPAC name is 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium.

Molecular Properties

Compound Name5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
PubChem CID165416148
Molecular FormulaC17H25N8+
Molecular Weight341.44 g/mol
Exact Mass341.22
IUPAC Name5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
SMILESCC1=C2N=C(CCc3nc(N4CCCCC4)nn3C)N=[N+]2C(C)C=N1
InChIInChI=1S/C17H25N8/c1-12-11-18-13(2)16-19-14(21-25(12)16)7-8-15-20-17(22-23(15)3)24-9-5-4-6-10-24/h11-12H,4-10H2,1-3H3/q+1
InChIKeyZCJJMWKIQNXIGH-UHFFFAOYSA-N
XLogP2.28
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.28
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-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The IUPAC name of 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium (CID 165416148) is 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium.
What is the SMILES notation for 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The canonical SMILES for 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium is CC1=C2N=C(CCc3nc(N4CCCCC4)nn3C)N=[N+]2C(C)C=N1.
What is the InChIKey of 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The InChIKey is ZCJJMWKIQNXIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N8/c1-12-11-18-13(2)16-19-14(21-25(12)16)7-8-15-20-17(22-23(15)3)24-9-5-4-6-10-24/h11-12H,4-10H2,1-3H3/q+1.
What are the key properties of 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium has a molecular weight of 341.44 g/mol, XLogP of 2.28, 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-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium is sourced from PubChem (CID 165416148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).