5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine

C9H14N4 — CID 131232681

IUPAC5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESC/C=C/CN1CCc2n[nH]nc2C1
InChIInChI=1S/C9H14N4/c1-2-3-5-13-6-4-8-9(7-13)11-12-10-8/h2-3H,4-7H2,1H3,(H,10,11,12)/b3-2+
InChIKeySRGVUPBWZRSVBD-NSCUHMNNSA-N
MW178.24 g/mol
LogP0.74
Rot. Bonds2

About 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine

5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine (PubChem CID 131232681) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine
PubChem CID131232681
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESC/C=C/CN1CCc2n[nH]nc2C1
InChIInChI=1S/C9H14N4/c1-2-3-5-13-6-4-8-9(7-13)11-12-10-8/h2-3H,4-7H2,1H3,(H,10,11,12)/b3-2+
InChIKeySRGVUPBWZRSVBD-NSCUHMNNSA-N
XLogP0.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine (CID 131232681) is 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine is C/C=C/CN1CCc2n[nH]nc2C1.
What is the InChIKey of 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The InChIKey is SRGVUPBWZRSVBD-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N4/c1-2-3-5-13-6-4-8-9(7-13)11-12-10-8/h2-3H,4-7H2,1H3,(H,10,11,12)/b3-2+.
What are the key properties of 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine has a molecular weight of 178.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 131232681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).