2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide

C13H22N6O — CID 115459133

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
SMILESNCc1cn(CC(=O)NC2CCN3CCCCC23)nn1
InChIInChI=1S/C13H22N6O/c14-7-10-8-19(17-16-10)9-13(20)15-11-4-6-18-5-2-1-3-12(11)18/h8,11-12H,1-7,9,14H2,(H,15,20)
InChIKeyKZHUHQNIMNJVCA-UHFFFAOYSA-N
MW278.36 g/mol
LogP-0.52
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide (PubChem CID 115459133) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
PubChem CID115459133
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
SMILESNCc1cn(CC(=O)NC2CCN3CCCCC23)nn1
InChIInChI=1S/C13H22N6O/c14-7-10-8-19(17-16-10)9-13(20)15-11-4-6-18-5-2-1-3-12(11)18/h8,11-12H,1-7,9,14H2,(H,15,20)
InChIKeyKZHUHQNIMNJVCA-UHFFFAOYSA-N
XLogP-0.52
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide (CID 115459133) is 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide is NCc1cn(CC(=O)NC2CCN3CCCCC23)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide?
The InChIKey is KZHUHQNIMNJVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c14-7-10-8-19(17-16-10)9-13(20)15-11-4-6-18-5-2-1-3-12(11)18/h8,11-12H,1-7,9,14H2,(H,15,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide has a molecular weight of 278.36 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide is sourced from PubChem (CID 115459133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).