5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine

C16H18N8 — CID 90018244

IUPAC5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCc1ncc(C)n2nc(C#Cc3nc(N4CCCC4)nn3C)nc12
InChIInChI=1S/C16H18N8/c1-11-10-17-12(2)15-18-13(20-24(11)15)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-5,8-9H2,1-3H3
InChIKeyYSTXVWWARIOPJL-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.87
Rot. Bonds1

About 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine

5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 90018244) has the molecular formula C16H18N8 and a molecular weight of 322.38 g/mol. Its IUPAC name is 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine
PubChem CID90018244
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCc1ncc(C)n2nc(C#Cc3nc(N4CCCC4)nn3C)nc12
InChIInChI=1S/C16H18N8/c1-11-10-17-12(2)15-18-13(20-24(11)15)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-5,8-9H2,1-3H3
InChIKeyYSTXVWWARIOPJL-UHFFFAOYSA-N
XLogP0.87
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine?
The IUPAC name of 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine (CID 90018244) is 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine.
What is the SMILES notation for 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine?
The canonical SMILES for 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine is Cc1ncc(C)n2nc(C#Cc3nc(N4CCCC4)nn3C)nc12.
What is the InChIKey of 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine?
The InChIKey is YSTXVWWARIOPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8/c1-11-10-17-12(2)15-18-13(20-24(11)15)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-5,8-9H2,1-3H3.
What are the key properties of 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine?
5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 322.38 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 90018244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).