3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C9H14N4 — CID 134513880

IUPAC3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC/C=C/c1nnc2n1CCNC2
InChIInChI=1S/C9H14N4/c1-2-3-4-8-11-12-9-7-10-5-6-13(8)9/h3-4,10H,2,5-7H2,1H3/b4-3+
InChIKeyICNAGXZKQFVGGS-ONEGZZNKSA-N
MW178.24 g/mol
LogP0.80
Rot. Bonds2

About 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 134513880) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID134513880
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC/C=C/c1nnc2n1CCNC2
InChIInChI=1S/C9H14N4/c1-2-3-4-8-11-12-9-7-10-5-6-13(8)9/h3-4,10H,2,5-7H2,1H3/b4-3+
InChIKeyICNAGXZKQFVGGS-ONEGZZNKSA-N
XLogP0.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 134513880) is 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC/C=C/c1nnc2n1CCNC2.
What is the InChIKey of 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is ICNAGXZKQFVGGS-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14N4/c1-2-3-4-8-11-12-9-7-10-5-6-13(8)9/h3-4,10H,2,5-7H2,1H3/b4-3+.
What are the key properties of 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 178.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 134513880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).