2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine

C13H15N5 — CID 144675251

IUPAC2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine
SMILESc1cc(-c2nc3n(n2)CCNC3)cc(C2CN2)c1
InChIInChI=1S/C13H15N5/c1-2-9(11-7-15-11)6-10(3-1)13-16-12-8-14-4-5-18(12)17-13/h1-3,6,11,14-15H,4-5,7-8H2
InChIKeyFFPUIWCJHBUWSO-UHFFFAOYSA-N
MW241.30 g/mol
LogP0.69
Rot. Bonds2

About 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine

2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 144675251) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine
PubChem CID144675251
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine
SMILESc1cc(-c2nc3n(n2)CCNC3)cc(C2CN2)c1
InChIInChI=1S/C13H15N5/c1-2-9(11-7-15-11)6-10(3-1)13-16-12-8-14-4-5-18(12)17-13/h1-3,6,11,14-15H,4-5,7-8H2
InChIKeyFFPUIWCJHBUWSO-UHFFFAOYSA-N
XLogP0.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine?
The IUPAC name of 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine (CID 144675251) is 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine?
The canonical SMILES for 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine is c1cc(-c2nc3n(n2)CCNC3)cc(C2CN2)c1.
What is the InChIKey of 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine?
The InChIKey is FFPUIWCJHBUWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-2-9(11-7-15-11)6-10(3-1)13-16-12-8-14-4-5-18(12)17-13/h1-3,6,11,14-15H,4-5,7-8H2.
What are the key properties of 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine?
2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 241.30 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aziridin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 144675251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).