1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol

C18H17FN5O+ — CID 68546048

IUPAC1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol
SMILESN[N+]12C=C(C#CC3(O)CCCC3)N=CC1=NC(c1cccc(F)c1)=N2
InChIInChI=1S/C18H17FN5O/c19-14-5-3-4-13(10-14)17-22-16-11-21-15(12-24(16,20)23-17)6-9-18(25)7-1-2-8-18/h3-5,10-12,25H,1-2,7-8,20H2/q+1
InChIKeyFRBSNWDZRATAOE-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.82
Rot. Bonds1

About 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol

1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol (PubChem CID 68546048) has the molecular formula C18H17FN5O+ and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol
PubChem CID68546048
Molecular FormulaC18H17FN5O+
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol
SMILESN[N+]12C=C(C#CC3(O)CCCC3)N=CC1=NC(c1cccc(F)c1)=N2
InChIInChI=1S/C18H17FN5O/c19-14-5-3-4-13(10-14)17-22-16-11-21-15(12-24(16,20)23-17)6-9-18(25)7-1-2-8-18/h3-5,10-12,25H,1-2,7-8,20H2/q+1
InChIKeyFRBSNWDZRATAOE-UHFFFAOYSA-N
XLogP1.82
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol (CID 68546048) is 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol is N[N+]12C=C(C#CC3(O)CCCC3)N=CC1=NC(c1cccc(F)c1)=N2.
What is the InChIKey of 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is FRBSNWDZRATAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN5O/c19-14-5-3-4-13(10-14)17-22-16-11-21-15(12-24(16,20)23-17)6-9-18(25)7-1-2-8-18/h3-5,10-12,25H,1-2,7-8,20H2/q+1.
What are the key properties of 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol?
1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 338.37 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 68546048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).